tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C120H158F8N16O14 — CID 158198892

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CN(c1ccc(F)cc1)c1cc([C@@H]2CCCN2)c(F)cn1.CN(c1ccc(F)cc1)c1cc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)c(F)cn1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1cc(N(C)c2ccc(F)cc2)ncc1F)C1CCCCC1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cc(N(C)c3ccc(F)cc3)ncc2F)cc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H38F2N4O3.C29H38F2N4O2.C25H27F2N3O.C16H17F2N3.C13H23NO4.C8H15NO4/c1-29(2,3)38-28(37)33-26(19-9-6-5-7-10-19)27(36)35-16-8-11-24(35)22-17-25(32-18-23(22)31)34(4)21-14-12-20(30)13-15-21;1-19(32-2)27(36)16-23(20-8-5-4-6-9-20)29(37)35-15-7-10-26(35)24-17-28(33-18-25(24)31)34(3)22-13-11-21(30)12-14-22;1-17(18-6-12-21(31-3)13-7-18)30-14-4-5-24(30)22-15-25(28-16-23(22)27)29(2)20-10-8-19(26)9-11-20;1-21(12-6-4-11(17)5-7-12)16-9-13(14(18)10-20-16)15-3-2-8-19-15;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-5(6(10)11)9-7(12)13-8(2,3)4/h12-15,17-19,24,26H,5-11,16H2,1-4H3,(H,33,37);11-14,17-20,23,26,32H,4-10,15-16H2,1-3H3;6-13,15-17,24H,4-5,14H2,1-3H3;4-7,9-10,15,19H,2-3,8H2,1H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);5H,1-4H3,(H,9,12)(H,10,11)/t24-,26-;19-,23-,26-;17-,24+;15-;10-;5-/m001000/s1
InChIKeyGARMTLKDSJONOP-PEPPWYMUSA-N
MW2200.67 g/mol
LogP24.93
Rot. Bonds29

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 158198892) has the molecular formula C120H158F8N16O14 and a molecular weight of 2200.67 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID158198892
Molecular FormulaC120H158F8N16O14
Molecular Weight2200.67 g/mol
Exact Mass2199.20
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CN(c1ccc(F)cc1)c1cc([C@@H]2CCCN2)c(F)cn1.CN(c1ccc(F)cc1)c1cc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)c(F)cn1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1cc(N(C)c2ccc(F)cc2)ncc1F)C1CCCCC1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cc(N(C)c3ccc(F)cc3)ncc2F)cc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H38F2N4O3.C29H38F2N4O2.C25H27F2N3O.C16H17F2N3.C13H23NO4.C8H15NO4/c1-29(2,3)38-28(37)33-26(19-9-6-5-7-10-19)27(36)35-16-8-11-24(35)22-17-25(32-18-23(22)31)34(4)21-14-12-20(30)13-15-21;1-19(32-2)27(36)16-23(20-8-5-4-6-9-20)29(37)35-15-7-10-26(35)24-17-28(33-18-25(24)31)34(3)22-13-11-21(30)12-14-22;1-17(18-6-12-21(31-3)13-7-18)30-14-4-5-24(30)22-15-25(28-16-23(22)27)29(2)20-10-8-19(26)9-11-20;1-21(12-6-4-11(17)5-7-12)16-9-13(14(18)10-20-16)15-3-2-8-19-15;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-5(6(10)11)9-7(12)13-8(2,3)4/h12-15,17-19,24,26H,5-11,16H2,1-4H3,(H,33,37);11-14,17-20,23,26,32H,4-10,15-16H2,1-3H3;6-13,15-17,24H,4-5,14H2,1-3H3;4-7,9-10,15,19H,2-3,8H2,1H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);5H,1-4H3,(H,9,12)(H,10,11)/t24-,26-;19-,23-,26-;17-,24+;15-;10-;5-/m001000/s1
InChIKeyGARMTLKDSJONOP-PEPPWYMUSA-N
XLogP24.93
TPSA348.33 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002200.67
LogP ≤ 524.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2R,4R)-N-(5-amino-6-methanimidoyl-2-pyridinyl)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl N-[6-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-methanimidoyl-3-pyridinyl]carbamate;tert-butyl N-[6-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-2-methanimidoyl-3-pyridinyl]carbamate;1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexane-1-carboxylic acid
CID 160333056
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide
CID 162084555
(2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 157056542
(9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate
CID 158028189
tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158035716
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 158719901
tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide
CID 159093039
tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 159549810
sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride
CID 160427157
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160777937
sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride
CID 161037691
(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[4-(4-fluorophenoxy)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenoxy)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-2-cyclohexylpropanoic acid;4-fluorophenol;4-(4-fluorophenoxy)-2-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;4-(4-fluorophenoxy)-2-[(2S)-pyrrolidin-2-yl]pyridine
CID 161058943

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 158198892) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CN(c1ccc(F)cc1)c1cc([C@@H]2CCCN2)c(F)cn1.CN(c1ccc(F)cc1)c1cc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)c(F)cn1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1cc(N(C)c2ccc(F)cc2)ncc1F)C1CCCCC1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cc(N(C)c3ccc(F)cc3)ncc2F)cc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is GARMTLKDSJONOP-PEPPWYMUSA-N. The full InChI is InChI=1S/C29H38F2N4O3.C29H38F2N4O2.C25H27F2N3O.C16H17F2N3.C13H23NO4.C8H15NO4/c1-29(2,3)38-28(37)33-26(19-9-6-5-7-10-19)27(36)35-16-8-11-24(35)22-17-25(32-18-23(22)31)34(4)21-14-12-20(30)13-15-21;1-19(32-2)27(36)16-23(20-8-5-4-6-9-20)29(37)35-15-7-10-26(35)24-17-28(33-18-25(24)31)34(3)22-13-11-21(30)12-14-22;1-17(18-6-12-21(31-3)13-7-18)30-14-4-5-24(30)22-15-25(28-16-23(22)27)29(2)20-10-8-19(26)9-11-20;1-21(12-6-4-11(17)5-7-12)16-9-13(14(18)10-20-16)15-3-2-8-19-15;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-5(6(10)11)9-7(12)13-8(2,3)4/h12-15,17-19,24,26H,5-11,16H2,1-4H3,(H,33,37);11-14,17-20,23,26,32H,4-10,15-16H2,1-3H3;6-13,15-17,24H,4-5,14H2,1-3H3;4-7,9-10,15,19H,2-3,8H2,1H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);5H,1-4H3,(H,9,12)(H,10,11)/t24-,26-;19-,23-,26-;17-,24+;15-;10-;5-/m001000/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 2200.67 g/mol, XLogP of 24.93, 29 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 158198892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).