1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

C14H18ClFN3O+ — CID 58024031

IUPAC1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESCC(NC(=O)c1[nH]c(Cl)c2c(F)ccc[n+]12)C(C)(C)C
InChIInChI=1S/C14H17ClFN3O/c1-8(14(2,3)4)17-13(20)12-18-11(15)10-9(16)6-5-7-19(10)12/h5-8H,1-4H3,(H,17,20)/p+1
InChIKeyWAVKSBIBSKIBCJ-UHFFFAOYSA-O
MW298.77 g/mol
LogP2.71
Rot. Bonds2

About 1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (PubChem CID 58024031) has the molecular formula C14H18ClFN3O+ and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
PubChem CID58024031
Molecular FormulaC14H18ClFN3O+
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESCC(NC(=O)c1[nH]c(Cl)c2c(F)ccc[n+]12)C(C)(C)C
InChIInChI=1S/C14H17ClFN3O/c1-8(14(2,3)4)17-13(20)12-18-11(15)10-9(16)6-5-7-19(10)12/h5-8H,1-4H3,(H,17,20)/p+1
InChIKeyWAVKSBIBSKIBCJ-UHFFFAOYSA-O
XLogP2.71
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
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-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (CID 58024031) is 1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is CC(NC(=O)c1[nH]c(Cl)c2c(F)ccc[n+]12)C(C)(C)C.
What is the InChIKey of 1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The InChIKey is WAVKSBIBSKIBCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17ClFN3O/c1-8(14(2,3)4)17-13(20)12-18-11(15)10-9(16)6-5-7-19(10)12/h5-8H,1-4H3,(H,17,20)/p+1.
What are the key properties of 1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
1-chloro-N-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide has a molecular weight of 298.77 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-(3,3-dimethylbutan-2-yl)-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 58024031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).