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

C23H24ClN5O — CID 86724587

IUPAC4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESC=C(CO)c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C23H24ClN5O/c1-14-3-5-16(6-4-14)12-29-22-20(28-23(29)15(2)13-30)8-19(9-25)27-21(22)17-7-18(24)11-26-10-17/h7-8,10-11,14,16,30H,2-6,12-13H2,1H3
InChIKeyXBGJYMPTUJLMDD-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.85
Rot. Bonds5

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

4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (PubChem CID 86724587) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
PubChem CID86724587
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESC=C(CO)c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C23H24ClN5O/c1-14-3-5-16(6-4-14)12-29-22-20(28-23(29)15(2)13-30)8-19(9-25)27-21(22)17-7-18(24)11-26-10-17/h7-8,10-11,14,16,30H,2-6,12-13H2,1H3
InChIKeyXBGJYMPTUJLMDD-UHFFFAOYSA-N
XLogP4.85
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The IUPAC name of 4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (CID 86724587) is 4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is C=C(CO)c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The InChIKey is XBGJYMPTUJLMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O/c1-14-3-5-16(6-4-14)12-29-22-20(28-23(29)15(2)13-30)8-19(9-25)27-21(22)17-7-18(24)11-26-10-17/h7-8,10-11,14,16,30H,2-6,12-13H2,1H3.
What are the key properties of 4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile has a molecular weight of 421.93 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is sourced from PubChem (CID 86724587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).