2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C40H40F6N8O7 — CID 164958452

IUPAC2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@@H](c2ccc(F)cc2)C(F)(F)C1.C[C@@H]1CN[C@@H](c2ccc(F)cc2)C(F)(F)C1.NC(=O)c1cncc(NC(=O)C(=O)O)c1
InChIInChI=1S/C20H19F3N4O3.C12H14F3N.C8H7N3O4/c1-11-7-20(22,23)16(12-2-4-14(21)5-3-12)27(10-11)19(30)18(29)26-15-6-13(17(24)28)8-25-9-15;1-8-6-12(14,15)11(16-7-8)9-2-4-10(13)5-3-9;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h2-6,8-9,11,16H,7,10H2,1H3,(H2,24,28)(H,26,29);2-5,8,11,16H,6-7H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t11-,16-;8-,11-;/m00./s1
InChIKeyBMNNXXDDFRTGAP-NJNJSIKMSA-N
MW858.80 g/mol
LogP4.84
Rot. Bonds6

About 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164958452) has the molecular formula C40H40F6N8O7 and a molecular weight of 858.80 g/mol. Its IUPAC name is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164958452
Molecular FormulaC40H40F6N8O7
Molecular Weight858.80 g/mol
Exact Mass858.29
IUPAC Name2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@@H](c2ccc(F)cc2)C(F)(F)C1.C[C@@H]1CN[C@@H](c2ccc(F)cc2)C(F)(F)C1.NC(=O)c1cncc(NC(=O)C(=O)O)c1
InChIInChI=1S/C20H19F3N4O3.C12H14F3N.C8H7N3O4/c1-11-7-20(22,23)16(12-2-4-14(21)5-3-12)27(10-11)19(30)18(29)26-15-6-13(17(24)28)8-25-9-15;1-8-6-12(14,15)11(16-7-8)9-2-4-10(13)5-3-9;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h2-6,8-9,11,16H,7,10H2,1H3,(H2,24,28)(H,26,29);2-5,8,11,16H,6-7H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t11-,16-;8-,11-;/m00./s1
InChIKeyBMNNXXDDFRTGAP-NJNJSIKMSA-N
XLogP4.84
TPSA239.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.80
LogP ≤ 54.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 44528464
N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 44528466
5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753928
1,1''-(2,2''-((3R,3''R,6R,6''R)-(((2R,2''R)-([2,2''-bipyridine]-3,3''-dicarbonyl)bis(2-methylpiperazine-4,1-diyl))bis(methylene)) bis(3-methylpiperazine-6,1-diyl))bis(acetyl))bis(6-(4-fluorobenzyl)-3,3-dimethyl-1,2,3,4-tetrahydro-5H-pyrrolo[3,2-b]pyridin-5-one)
CID 177895596
N-[2-(2-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 45480782
N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 45480801
4-[6-[[5-Fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid
CID 66633856
N-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide
CID 89843758
4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]pyridin-2-yl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide
CID 90891347
2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide
CID 91327491
[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-methylcarbamic acid
CID 117962726
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[3-[fluoro(pyridin-4-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 117978725

Frequently Asked Questions

What is the IUPAC name of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164958452) is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@@H](c2ccc(F)cc2)C(F)(F)C1.C[C@@H]1CN[C@@H](c2ccc(F)cc2)C(F)(F)C1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.
What is the InChIKey of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is BMNNXXDDFRTGAP-NJNJSIKMSA-N. The full InChI is InChI=1S/C20H19F3N4O3.C12H14F3N.C8H7N3O4/c1-11-7-20(22,23)16(12-2-4-14(21)5-3-12)27(10-11)19(30)18(29)26-15-6-13(17(24)28)8-25-9-15;1-8-6-12(14,15)11(16-7-8)9-2-4-10(13)5-3-9;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h2-6,8-9,11,16H,7,10H2,1H3,(H2,24,28)(H,26,29);2-5,8,11,16H,6-7H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t11-,16-;8-,11-;/m00./s1.
What are the key properties of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 858.80 g/mol, XLogP of 4.84, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164958452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).