2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

C88H102F3N13O12 — CID 158594575

IUPAC2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1N.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C33H39FN4O5.C23H23FN4O.C17H19FN2O2.C15H21N3O4/c1-32(2,3)42-30(40)36-27-13-9-23(22-7-11-26(34)12-8-22)19-25(27)20-28(39)24-10-14-29(35-21-24)37-15-17-38(18-16-37)31(41)43-33(4,5)6;24-20-5-1-16(2-6-20)17-3-7-21(25)19(13-17)14-22(29)18-4-8-23(27-15-18)28-11-9-26-10-12-28;1-17(2,3)22-16(21)20-15-9-6-12(10-14(15)19)11-4-7-13(18)8-5-11;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20/h7-14,19,21H,15-18,20H2,1-6H3,(H,36,40);1-8,13,15,26H,9-12,14,25H2;4-10H,19H2,1-3H3,(H,20,21);4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyHUWCMOLYWNHNKB-UHFFFAOYSA-N
MW1590.86 g/mol
LogP16.28
Rot. Bonds15

About 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 158594575) has the molecular formula C88H102F3N13O12 and a molecular weight of 1590.86 g/mol. Its IUPAC name is 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID158594575
Molecular FormulaC88H102F3N13O12
Molecular Weight1590.86 g/mol
Exact Mass1589.77
IUPAC Name2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1N.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C33H39FN4O5.C23H23FN4O.C17H19FN2O2.C15H21N3O4/c1-32(2,3)42-30(40)36-27-13-9-23(22-7-11-26(34)12-8-22)19-25(27)20-28(39)24-10-14-29(35-21-24)37-15-17-38(18-16-37)31(41)43-33(4,5)6;24-20-5-1-16(2-6-20)17-3-7-21(25)19(13-17)14-22(29)18-4-8-23(27-15-18)28-11-9-26-10-12-28;1-17(2,3)22-16(21)20-15-9-6-12(10-14(15)19)11-4-7-13(18)8-5-11;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20/h7-14,19,21H,15-18,20H2,1-6H3,(H,36,40);1-8,13,15,26H,9-12,14,25H2;4-10H,19H2,1-3H3,(H,20,21);4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyHUWCMOLYWNHNKB-UHFFFAOYSA-N
XLogP16.28
TPSA319.64 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001590.86
LogP ≤ 516.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[[4-[[1-[2-[1-[3-Carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 155075257
5-[[4-[1-[4-Carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 155075258
N-(2-aminophenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzoate;1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzoic acid
CID 157698166
CID 157874595
CID 157874595
2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate
CID 159335883
(E)-3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]prop-2-enoic acid;6-(ethylcarbamoylamino)-4-(4-fluoroanilino)-N-pyridin-3-ylpyridine-3-carboxamide;6-(ethylcarbamoylamino)-4-(4-methylanilino)-N-pyridin-3-ylpyridine-3-carboxamide;3-[4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]phenyl]propanoic acid;6-(ethylcarbamoylamino)-N-pyridin-3-yl-4-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 160313588
2-Aminopyridine-3-carboxylic acid;2-(1-bromoethyl)-3-(4-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;2-ethyl-3-(4-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;2-ethylpyrido[2,3-d][1,3]oxazin-4-one;3-(4-fluorophenyl)-2-[1-(methylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one;1-[1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 160981598
CID 139147013
CID 139147013
N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid
CID 69248483
4-(2-carbamoylanilino)-N-ethyl-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;methane
CID 144625201
6-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;6-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;methyl 4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 157163093
4-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;6-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 157185314

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 158594575) is 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1N.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.
What is the InChIKey of 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is HUWCMOLYWNHNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O5.C23H23FN4O.C17H19FN2O2.C15H21N3O4/c1-32(2,3)42-30(40)36-27-13-9-23(22-7-11-26(34)12-8-22)19-25(27)20-28(39)24-10-14-29(35-21-24)37-15-17-38(18-16-37)31(41)43-33(4,5)6;24-20-5-1-16(2-6-20)17-3-7-21(25)19(13-17)14-22(29)18-4-8-23(27-15-18)28-11-9-26-10-12-28;1-17(2,3)22-16(21)20-15-9-6-12(10-14(15)19)11-4-7-13(18)8-5-11;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20/h7-14,19,21H,15-18,20H2,1-6H3,(H,36,40);1-8,13,15,26H,9-12,14,25H2;4-10H,19H2,1-3H3,(H,20,21);4-5,10H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1590.86 g/mol, XLogP of 16.28, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158594575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).