4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid

C29H39N5O2 — CID 90236253

IUPAC4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C29H39N5O2/c1-17(2)22-12-13-30-24(14-22)28-33-23-15-25(29(35)36)32-27(31-19(4)21-6-5-7-21)26(23)34(28)16-20-10-8-18(3)9-11-20/h12-15,17-21H,5-11,16H2,1-4H3,(H,31,32)(H,35,36)/t18?,19-,20?/m1/s1
InChIKeyDKRATAAOKANKRM-IOJLRTSASA-N
MW489.66 g/mol
LogP6.74
Rot. Bonds8

About 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid

4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 90236253) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID90236253
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C29H39N5O2/c1-17(2)22-12-13-30-24(14-22)28-33-23-15-25(29(35)36)32-27(31-19(4)21-6-5-7-21)26(23)34(28)16-20-10-8-18(3)9-11-20/h12-15,17-21H,5-11,16H2,1-4H3,(H,31,32)(H,35,36)/t18?,19-,20?/m1/s1
InChIKeyDKRATAAOKANKRM-IOJLRTSASA-N
XLogP6.74
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid (CID 90236253) is 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid is CC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is DKRATAAOKANKRM-IOJLRTSASA-N. The full InChI is InChI=1S/C29H39N5O2/c1-17(2)22-12-13-30-24(14-22)28-33-23-15-25(29(35)36)32-27(31-19(4)21-6-5-7-21)26(23)34(28)16-20-10-8-18(3)9-11-20/h12-15,17-21H,5-11,16H2,1-4H3,(H,31,32)(H,35,36)/t18?,19-,20?/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid?
4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 489.66 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylcyclohexyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 90236253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).