1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

C14H15ClF2N3O+ — CID 58024049

IUPAC1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1[nH]c(Cl)c2cccc[n+]12
InChIInChI=1S/C14H14ClF2N3O/c15-11-10-3-1-2-8-20(10)12(19-11)13(21)18-9-4-6-14(16,17)7-5-9/h1-3,8-9H,4-7H2,(H,18,21)/p+1
InChIKeyYGUQEFNSFBZYSH-UHFFFAOYSA-O
MW314.74 g/mol
LogP2.71
Rot. Bonds2

About 1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (PubChem CID 58024049) has the molecular formula C14H15ClF2N3O+ and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
PubChem CID58024049
Molecular FormulaC14H15ClF2N3O+
Molecular Weight314.74 g/mol
Exact Mass314.09
IUPAC Name1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1[nH]c(Cl)c2cccc[n+]12
InChIInChI=1S/C14H14ClF2N3O/c15-11-10-3-1-2-8-20(10)12(19-11)13(21)18-9-4-6-14(16,17)7-5-9/h1-3,8-9H,4-7H2,(H,18,21)/p+1
InChIKeyYGUQEFNSFBZYSH-UHFFFAOYSA-O
XLogP2.71
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (CID 58024049) is 1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is O=C(NC1CCC(F)(F)CC1)c1[nH]c(Cl)c2cccc[n+]12.
What is the InChIKey of 1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The InChIKey is YGUQEFNSFBZYSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14ClF2N3O/c15-11-10-3-1-2-8-20(10)12(19-11)13(21)18-9-4-6-14(16,17)7-5-9/h1-3,8-9H,4-7H2,(H,18,21)/p+1.
What are the key properties of 1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide has a molecular weight of 314.74 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(4,4-difluorocyclohexyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 58024049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).