sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide

C136H160BrClF15N30NaO22 — CID 158722630

IUPACsodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
SMILESC.C.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)Cl.COC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.NCc1cnc(-c2ccnc(C(F)F)c2)c(F)c1.O=C(NCc1cnc(-c2ccnc(C(F)(F)F)c2)c(F)c1)c1ccc(N2CCNCC2)cn1.[Na+].[OH-]
InChIInChI=1S/C27H28F4N6O3.C24H22F4N6O3.C22H20F4N6O.C16H23N3O4.C15H21N3O4.C12H10F3N3.C9H18N2O2.C7H6BrNO2.C2H3ClO2.2CH4.Na.H2O/c1-26(2,3)40-25(39)37-10-8-36(9-11-37)19-4-5-21(33-16-19)24(38)35-15-17-12-20(28)23(34-14-17)18-6-7-32-22(13-18)27(29,30)31;1-37-23(36)34-8-6-33(7-9-34)17-2-3-19(30-14-17)22(35)32-13-15-10-18(25)21(31-12-15)16-4-5-29-20(11-16)24(26,27)28;23-17-9-14(11-30-20(17)15-3-4-28-19(10-15)22(24,25)26)12-31-21(33)18-2-1-16(13-29-18)32-7-5-27-6-8-32;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11;13-9-3-7(5-16)6-18-11(9)8-1-2-17-10(4-8)12(14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6;1-5-2(3)4;;;;/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,35,38);2-5,10-12,14H,6-9,13H2,1H3,(H,32,35);1-4,9-11,13,27H,5-8,12H2,(H,31,33);5-6,11H,7-10H2,1-4H3;4-5,10H,6-9H2,1-3H3,(H,19,20);1-4,6,12H,5,16H2;10H,4-7H2,1-3H3;2-4H,1H3;1H3;2*1H4;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyIKCJKISINIRJEC-UHFFFAOYSA-M
MW2990.28 g/mol
LogP19.22
Rot. Bonds23

About sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide

sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide (PubChem CID 158722630) has the molecular formula C136H160BrClF15N30NaO22 and a molecular weight of 2990.28 g/mol. Its IUPAC name is sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
PubChem CID158722630
Molecular FormulaC136H160BrClF15N30NaO22
Molecular Weight2990.28 g/mol
Exact Mass2987.09
IUPAC Namesodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
SMILESC.C.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)Cl.COC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.NCc1cnc(-c2ccnc(C(F)F)c2)c(F)c1.O=C(NCc1cnc(-c2ccnc(C(F)(F)F)c2)c(F)c1)c1ccc(N2CCNCC2)cn1.[Na+].[OH-]
InChIInChI=1S/C27H28F4N6O3.C24H22F4N6O3.C22H20F4N6O.C16H23N3O4.C15H21N3O4.C12H10F3N3.C9H18N2O2.C7H6BrNO2.C2H3ClO2.2CH4.Na.H2O/c1-26(2,3)40-25(39)37-10-8-36(9-11-37)19-4-5-21(33-16-19)24(38)35-15-17-12-20(28)23(34-14-17)18-6-7-32-22(13-18)27(29,30)31;1-37-23(36)34-8-6-33(7-9-34)17-2-3-19(30-14-17)22(35)32-13-15-10-18(25)21(31-12-15)16-4-5-29-20(11-16)24(26,27)28;23-17-9-14(11-30-20(17)15-3-4-28-19(10-15)22(24,25)26)12-31-21(33)18-2-1-16(13-29-18)32-7-5-27-6-8-32;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11;13-9-3-7(5-16)6-18-11(9)8-1-2-17-10(4-8)12(14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6;1-5-2(3)4;;;;/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,35,38);2-5,10-12,14H,6-9,13H2,1H3,(H,32,35);1-4,9-11,13,27H,5-8,12H2,(H,31,33);5-6,11H,7-10H2,1-4H3;4-5,10H,6-9H2,1-3H3,(H,19,20);1-4,6,12H,5,16H2;10H,4-7H2,1-3H3;2-4H,1H3;1H3;2*1H4;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyIKCJKISINIRJEC-UHFFFAOYSA-M
XLogP19.22
TPSA627.94 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds23
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002990.28
LogP ≤ 519.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)
CID 157134852
acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-methyl-3-pyridinyl)methanamine;methane;bis([5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
CID 157556258
Sodium;1-(bromomethyl)-4-methylbenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate
CID 157756898
Sodium;1-(bromomethyl)-4-methylbenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-4-ium-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate
CID 157756899
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 158396244
acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
CID 161118514
Sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methane;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate
CID 161471206
Sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate
CID 161486227
diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate
CID 157163625
2-(2-Amino-5-phenylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 157473886
3-(bromomethyl)-7-ethyl-5H-quinolin-6-one;tert-butyl 4-[6-(ethylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-ethyl-5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;N-ethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 157725322
Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate
CID 157887244

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide?
The IUPAC name of sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide (CID 158722630) is sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide?
The canonical SMILES for sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide is C.C.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)Cl.COC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.NCc1cnc(-c2ccnc(C(F)F)c2)c(F)c1.O=C(NCc1cnc(-c2ccnc(C(F)(F)F)c2)c(F)c1)c1ccc(N2CCNCC2)cn1.[Na+].[OH-].
What is the InChIKey of sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide?
The InChIKey is IKCJKISINIRJEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28F4N6O3.C24H22F4N6O3.C22H20F4N6O.C16H23N3O4.C15H21N3O4.C12H10F3N3.C9H18N2O2.C7H6BrNO2.C2H3ClO2.2CH4.Na.H2O/c1-26(2,3)40-25(39)37-10-8-36(9-11-37)19-4-5-21(33-16-19)24(38)35-15-17-12-20(28)23(34-14-17)18-6-7-32-22(13-18)27(29,30)31;1-37-23(36)34-8-6-33(7-9-34)17-2-3-19(30-14-17)22(35)32-13-15-10-18(25)21(31-12-15)16-4-5-29-20(11-16)24(26,27)28;23-17-9-14(11-30-20(17)15-3-4-28-19(10-15)22(24,25)26)12-31-21(33)18-2-1-16(13-29-18)32-7-5-27-6-8-32;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11;13-9-3-7(5-16)6-18-11(9)8-1-2-17-10(4-8)12(14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6;1-5-2(3)4;;;;/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,35,38);2-5,10-12,14H,6-9,13H2,1H3,(H,32,35);1-4,9-11,13,27H,5-8,12H2,(H,31,33);5-6,11H,7-10H2,1-4H3;4-5,10H,6-9H2,1-3H3,(H,19,20);1-4,6,12H,5,16H2;10H,4-7H2,1-3H3;2-4H,1H3;1H3;2*1H4;;1H2/q;;;;;;;;;;;+1;/p-1.
What are the key properties of sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide?
sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide has a molecular weight of 2990.28 g/mol, XLogP of 19.22, 23 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide is sourced from PubChem (CID 158722630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).