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

C26H27ClN6 — CID 90235977

IUPAC4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESC#CC1CCCN1c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=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
InChIKeyHTSDWOJHBQFCKC-UHFFFAOYSA-N
MW459.00 g/mol
LogP5.45
Rot. Bonds4

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 Name4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
PubChem CID90235977
Molecular FormulaC26H27ClN6
Molecular Weight459.00 g/mol
Exact Mass458.20
IUPAC Name4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESC#CC1CCCN1c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=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
InChIKeyHTSDWOJHBQFCKC-UHFFFAOYSA-N
XLogP5.45
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.00
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).