4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile

C27H26ClFN6 — CID 86724581

IUPAC4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESCC1CCC(Cn2c(C(C)c3ncccc3F)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H26ClFN6/c1-16-5-7-18(8-6-16)15-35-26-23(34-27(35)17(2)24-22(29)4-3-9-32-24)11-21(12-30)33-25(26)19-10-20(28)14-31-13-19/h3-4,9-11,13-14,16-18H,5-8,15H2,1-2H3
InChIKeyZUBLTMHQQHYNTN-UHFFFAOYSA-N
MW489.00 g/mol
LogP6.53
Rot. Bonds5

About 4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile

4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (PubChem CID 86724581) has the molecular formula C27H26ClFN6 and a molecular weight of 489.00 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
PubChem CID86724581
Molecular FormulaC27H26ClFN6
Molecular Weight489.00 g/mol
Exact Mass488.19
IUPAC Name4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESCC1CCC(Cn2c(C(C)c3ncccc3F)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H26ClFN6/c1-16-5-7-18(8-6-16)15-35-26-23(34-27(35)17(2)24-22(29)4-3-9-32-24)11-21(12-30)33-25(26)19-10-20(28)14-31-13-19/h3-4,9-11,13-14,16-18H,5-8,15H2,1-2H3
InChIKeyZUBLTMHQQHYNTN-UHFFFAOYSA-N
XLogP6.53
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 56.53
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-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The IUPAC name of 4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (CID 86724581) is 4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is CC1CCC(Cn2c(C(C)c3ncccc3F)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The InChIKey is ZUBLTMHQQHYNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6/c1-16-5-7-18(8-6-16)15-35-26-23(34-27(35)17(2)24-22(29)4-3-9-32-24)11-21(12-30)33-25(26)19-10-20(28)14-31-13-19/h3-4,9-11,13-14,16-18H,5-8,15H2,1-2H3.
What are the key properties of 4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile has a molecular weight of 489.00 g/mol, XLogP of 6.53, 5 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-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is sourced from PubChem (CID 86724581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).