(2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid

C25H27ClN6O2 — CID 86724537

IUPAC(2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCC[C@H]3C(=O)O)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C25H27ClN6O2/c1-15-4-6-16(7-5-15)14-32-23-20(30-25(32)31-8-2-3-21(31)24(33)34)10-19(11-27)29-22(23)17-9-18(26)13-28-12-17/h9-10,12-13,15-16,21H,2-8,14H2,1H3,(H,33,34)/t15?,16?,21-/m0/s1
InChIKeyYMAFFYQQUFHVHA-BUNACBEFSA-N
MW478.98 g/mol
LogP4.90
Rot. Bonds5

About (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 86724537) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID86724537
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name(2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCC[C@H]3C(=O)O)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C25H27ClN6O2/c1-15-4-6-16(7-5-15)14-32-23-20(30-25(32)31-8-2-3-21(31)24(33)34)10-19(11-27)29-22(23)17-9-18(26)13-28-12-17/h9-10,12-13,15-16,21H,2-8,14H2,1H3,(H,33,34)/t15?,16?,21-/m0/s1
InChIKeyYMAFFYQQUFHVHA-BUNACBEFSA-N
XLogP4.90
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid (CID 86724537) is (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid is CC1CCC(Cn2c(N3CCC[C@H]3C(=O)O)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is YMAFFYQQUFHVHA-BUNACBEFSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-15-4-6-16(7-5-15)14-32-23-20(30-25(32)31-8-2-3-21(31)24(33)34)10-19(11-27)29-22(23)17-9-18(26)13-28-12-17/h9-10,12-13,15-16,21H,2-8,14H2,1H3,(H,33,34)/t15?,16?,21-/m0/s1.
What are the key properties of (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 478.98 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86724537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).