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

C20H29F2N4O+ — CID 58024093

IUPAC3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESCC(NC(=O)c1[nH]c(CN2CCC(F)(F)CC2)[n+]2ccccc12)C(C)(C)C
InChIInChI=1S/C20H28F2N4O/c1-14(19(2,3)4)23-18(27)17-15-7-5-6-10-26(15)16(24-17)13-25-11-8-20(21,22)9-12-25/h5-7,10,14H,8-9,11-13H2,1-4H3,(H,23,27)/p+1
InChIKeyNFKBZVBURSPGFD-UHFFFAOYSA-O
MW379.48 g/mol
LogP3.15
Rot. Bonds4

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

3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58024093) has the molecular formula C20H29F2N4O+ and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound Name3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58024093
Molecular FormulaC20H29F2N4O+
Molecular Weight379.48 g/mol
Exact Mass379.23
IUPAC Name3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESCC(NC(=O)c1[nH]c(CN2CCC(F)(F)CC2)[n+]2ccccc12)C(C)(C)C
InChIInChI=1S/C20H28F2N4O/c1-14(19(2,3)4)23-18(27)17-15-7-5-6-10-26(15)16(24-17)13-25-11-8-20(21,22)9-12-25/h5-7,10,14H,8-9,11-13H2,1-4H3,(H,23,27)/p+1
InChIKeyNFKBZVBURSPGFD-UHFFFAOYSA-O
XLogP3.15
TPSA52.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87651490
1-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylbutan-2-yl)indazole-3-carboxamide
CID 143855601
1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone
CID 58023873
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
1-benzyl-N-(1-fluoropropan-2-yl)-4-phenylpiperidine-4-carboxamide
CID 166370243
[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea
CID 173222683
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
CID 166594026
[1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
CID 69218791
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
1-[(3-bromophenyl)methyl]-4,4-difluoropiperidine
CID 86686688
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4,4-difluoropiperidine-1-carboxamide
CID 122566205

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58024093) is 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is CC(NC(=O)c1[nH]c(CN2CCC(F)(F)CC2)[n+]2ccccc12)C(C)(C)C.
What is the InChIKey of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is NFKBZVBURSPGFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28F2N4O/c1-14(19(2,3)4)23-18(27)17-15-7-5-6-10-26(15)16(24-17)13-25-11-8-20(21,22)9-12-25/h5-7,10,14H,8-9,11-13H2,1-4H3,(H,23,27)/p+1.
What are the key properties of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58024093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).