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

C26H27ClN6 — CID 90235977

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

4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (PubChem CID 90235977) has the molecular formula C26H27ClN6 and a molecular weight of 459.00 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
• PubChem CID: 90235977
• Molecular Formula: C26H27ClN6
• Molecular Weight: 459.00 g/mol
• Exact Mass: 458.20
• IUPAC Name: 4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
• SMILES: C#CC1CCCN1c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C26H27ClN6/c1-3-22-5-4-10-32(22)26-31-23-12-21(13-28)30-24(19-11-20(27)15-29-14-19)25(23)33(26)16-18-8-6-17(2)7-9-18/h1,11-12,14-15,17-18,22H,4-10,16H2,2H3
• InChIKey: HTSDWOJHBQFCKC-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 70.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.00
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

The IUPAC name of 4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (CID 90235977) is 4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

The canonical SMILES for 4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is C#CC1CCCN1c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.

What is the InChIKey of 4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

The InChIKey is HTSDWOJHBQFCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6/c1-3-22-5-4-10-32(22)26-31-23-12-21(13-28)30-24(19-11-20(27)15-29-14-19)25(23)33(26)16-18-8-6-17(2)7-9-18/h1,11-12,14-15,17-18,22H,4-10,16H2,2H3.

What are the key properties of 4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile has a molecular weight of 459.00 g/mol, XLogP of 5.45, 4 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-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is sourced from PubChem (CID 90235977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).