(4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid

C29H26F2N6O3 — CID 46174778

IUPAC(4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid
SMILESN#C[C@@H]1C[C@H](n2c(=O)[nH]c3ncccc32)CC(c2cccc(F)c2F)(C2CCCCc3cccnc32)N1C(=O)O
InChIInChI=1S/C29H26F2N6O3/c30-22-10-3-9-20(24(22)31)29(21-8-2-1-6-17-7-4-12-33-25(17)21)15-18(14-19(16-32)37(29)28(39)40)36-23-11-5-13-34-26(23)35-27(36)38/h3-5,7,9-13,18-19,21H,1-2,6,8,14-15H2,(H,39,40)(H,34,35,38)/t18-,19-,21?,29?/m0/s1
InChIKeyLCNGWUPICJFQHC-XAVKCTTDSA-N
MW544.56 g/mol
LogP5.01
Rot. Bonds3

About (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid

(4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid (PubChem CID 46174778) has the molecular formula C29H26F2N6O3 and a molecular weight of 544.56 g/mol. Its IUPAC name is (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid
PubChem CID46174778
Molecular FormulaC29H26F2N6O3
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC Name(4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid
SMILESN#C[C@@H]1C[C@H](n2c(=O)[nH]c3ncccc32)CC(c2cccc(F)c2F)(C2CCCCc3cccnc32)N1C(=O)O
InChIInChI=1S/C29H26F2N6O3/c30-22-10-3-9-20(24(22)31)29(21-8-2-1-6-17-7-4-12-33-25(17)21)15-18(14-19(16-32)37(29)28(39)40)36-23-11-5-13-34-26(23)35-27(36)38/h3-5,7,9-13,18-19,21H,1-2,6,8,14-15H2,(H,39,40)(H,34,35,38)/t18-,19-,21?,29?/m0/s1
InChIKeyLCNGWUPICJFQHC-XAVKCTTDSA-N
XLogP5.01
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid
CID 67436199
2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid
CID 67438416
1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 66811353
1-(3-hydroxycyclobutyl)-3H-imidazo[4,5-b]pyridin-2-one
CID 175822352
potassium 1-(1-oxidopiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 145302216
ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 143218186
methylidyne-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]azanium
CID 163491141
[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 51353620
1-(azepan-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 170742162
2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
CID 143222296
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11699758
(3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
CID 11627864

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid?
The IUPAC name of (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid (CID 46174778) is (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid is N#C[C@@H]1C[C@H](n2c(=O)[nH]c3ncccc32)CC(c2cccc(F)c2F)(C2CCCCc3cccnc32)N1C(=O)O.
What is the InChIKey of (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid?
The InChIKey is LCNGWUPICJFQHC-XAVKCTTDSA-N. The full InChI is InChI=1S/C29H26F2N6O3/c30-22-10-3-9-20(24(22)31)29(21-8-2-1-6-17-7-4-12-33-25(17)21)15-18(14-19(16-32)37(29)28(39)40)36-23-11-5-13-34-26(23)35-27(36)38/h3-5,7,9-13,18-19,21H,1-2,6,8,14-15H2,(H,39,40)(H,34,35,38)/t18-,19-,21?,29?/m0/s1.
What are the key properties of (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid?
(4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid has a molecular weight of 544.56 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-cyano-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 46174778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).