2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine

C40H44F4N10O7 — CID 165003185

IUPAC2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine
SMILESCc1ccc([C@@H]2CC(F)(F)[C@@H](C)CN2)cn1.Cc1ccc([C@@H]2CC(F)(F)[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cn1.NC(=O)c1cncc(NC(=O)C(=O)O)c1
InChIInChI=1S/C20H21F2N5O3.C12H16F2N2.C8H7N3O4/c1-11-10-27(16(6-20(11,21)22)13-4-3-12(2)25-8-13)19(30)18(29)26-15-5-14(17(23)28)7-24-9-15;1-8-6-16-11(5-12(8,13)14)10-4-3-9(2)15-7-10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3-5,7-9,11,16H,6,10H2,1-2H3,(H2,23,28)(H,26,29);3-4,7-8,11,16H,5-6H2,1-2H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t11-,16-;8-,11-;/m00./s1
InChIKeyIOIFMRZALVKGGI-NJNJSIKMSA-N
MW852.85 g/mol
LogP3.97
Rot. Bonds6

About 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine (PubChem CID 165003185) has the molecular formula C40H44F4N10O7 and a molecular weight of 852.85 g/mol. Its IUPAC name is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine.

Molecular Properties

Compound Name2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine
PubChem CID165003185
Molecular FormulaC40H44F4N10O7
Molecular Weight852.85 g/mol
Exact Mass852.33
IUPAC Name2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine
SMILESCc1ccc([C@@H]2CC(F)(F)[C@@H](C)CN2)cn1.Cc1ccc([C@@H]2CC(F)(F)[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cn1.NC(=O)c1cncc(NC(=O)C(=O)O)c1
InChIInChI=1S/C20H21F2N5O3.C12H16F2N2.C8H7N3O4/c1-11-10-27(16(6-20(11,21)22)13-4-3-12(2)25-8-13)19(30)18(29)26-15-5-14(17(23)28)7-24-9-15;1-8-6-16-11(5-12(8,13)14)10-4-3-9(2)15-7-10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3-5,7-9,11,16H,6,10H2,1-2H3,(H2,23,28)(H,26,29);3-4,7-8,11,16H,5-6H2,1-2H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t11-,16-;8-,11-;/m00./s1
InChIKeyIOIFMRZALVKGGI-NJNJSIKMSA-N
XLogP3.97
TPSA265.58 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.85
LogP ≤ 53.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine with MolForge

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Related Compounds

US12319655, Example 42
CID 168930653
US12319655, Example 463
CID 169024585
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
5-(4-Acetylpiperazin-1-yl)-N-((3-fluoro-2'-(trifluoromethyl)-2,4'-bipyridin-5-yl)methyl)picolinamide
CID 56597517
5-(4-Acetylpiperazin-1-yl)-N-((3-methyl-2'-(trifluoromethyl)-2,4'-bipyridin-5-yl)methyl)picolinamide
CID 56599028
Methyl 4-(6-((3-fluoro-2'-(trifluoromethyl)-2,4'-bipyridin-5-yl)methylcarbamoyl)pyridin-3-yl)piperazine-1-carboxylate
CID 56599029
6-fluoro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methylpyridin-3-yl)methyl-[6-(trifluoromethyl)pyridin-3-yl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 57588151
4-[6-[[5-Fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid
CID 66633856
6-fluoro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 68971157
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
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[3-[fluoro(pyridin-4-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 117978725
[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
CID 118060881

Frequently Asked Questions

What is the IUPAC name of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine?
The IUPAC name of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine (CID 165003185) is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine.
What is the SMILES notation for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine?
The canonical SMILES for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine is Cc1ccc([C@@H]2CC(F)(F)[C@@H](C)CN2)cn1.Cc1ccc([C@@H]2CC(F)(F)[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cn1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.
What is the InChIKey of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine?
The InChIKey is IOIFMRZALVKGGI-NJNJSIKMSA-N. The full InChI is InChI=1S/C20H21F2N5O3.C12H16F2N2.C8H7N3O4/c1-11-10-27(16(6-20(11,21)22)13-4-3-12(2)25-8-13)19(30)18(29)26-15-5-14(17(23)28)7-24-9-15;1-8-6-16-11(5-12(8,13)14)10-4-3-9(2)15-7-10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3-5,7-9,11,16H,6,10H2,1-2H3,(H2,23,28)(H,26,29);3-4,7-8,11,16H,5-6H2,1-2H3;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;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine?
2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine has a molecular weight of 852.85 g/mol, XLogP of 3.97, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine is sourced from PubChem (CID 165003185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).