4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile

C29H30ClN5O — CID 90237199

IUPAC4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESCCO[C@H](c1ccccc1)c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H30ClN5O/c1-3-36-28(21-7-5-4-6-8-21)29-34-25-14-24(15-31)33-26(22-13-23(30)17-32-16-22)27(25)35(29)18-20-11-9-19(2)10-12-20/h4-8,13-14,16-17,19-20,28H,3,9-12,18H2,1-2H3/t19?,20?,28-/m1/s1
InChIKeyPOPUIZYSKWKRKU-KGBCOHSOSA-N
MW500.05 g/mol
LogP6.97
Rot. Bonds7

About 4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile

4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (PubChem CID 90237199) has the molecular formula C29H30ClN5O and a molecular weight of 500.05 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
PubChem CID90237199
Molecular FormulaC29H30ClN5O
Molecular Weight500.05 g/mol
Exact Mass499.21
IUPAC Name4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESCCO[C@H](c1ccccc1)c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H30ClN5O/c1-3-36-28(21-7-5-4-6-8-21)29-34-25-14-24(15-31)33-26(22-13-23(30)17-32-16-22)27(25)35(29)18-20-11-9-19(2)10-12-20/h4-8,13-14,16-17,19-20,28H,3,9-12,18H2,1-2H3/t19?,20?,28-/m1/s1
InChIKeyPOPUIZYSKWKRKU-KGBCOHSOSA-N
XLogP6.97
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.05
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The IUPAC name of 4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (CID 90237199) is 4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is CCO[C@H](c1ccccc1)c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The InChIKey is POPUIZYSKWKRKU-KGBCOHSOSA-N. The full InChI is InChI=1S/C29H30ClN5O/c1-3-36-28(21-7-5-4-6-8-21)29-34-25-14-24(15-31)33-26(22-13-23(30)17-32-16-22)27(25)35(29)18-20-11-9-19(2)10-12-20/h4-8,13-14,16-17,19-20,28H,3,9-12,18H2,1-2H3/t19?,20?,28-/m1/s1.
What are the key properties of 4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile has a molecular weight of 500.05 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is sourced from PubChem (CID 90237199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).