N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide

C20H18ClF5N5O+ — CID 58023911

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)cc1Cl)c1nc(C[NH+]2CCC(F)(F)CC2)c2ccccn12
InChIInChI=1S/C20H17ClF5N5O/c21-13-9-12(20(24,25)26)10-27-16(13)29-18(32)17-28-14(15-3-1-2-6-31(15)17)11-30-7-4-19(22,23)5-8-30/h1-3,6,9-10H,4-5,7-8,11H2,(H,27,29,32)/p+1
InChIKeyLLXQKALBHWWNGH-UHFFFAOYSA-O
MW474.84 g/mol
LogP3.47
Rot. Bonds4

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide (PubChem CID 58023911) has the molecular formula C20H18ClF5N5O+ and a molecular weight of 474.84 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide
PubChem CID58023911
Molecular FormulaC20H18ClF5N5O+
Molecular Weight474.84 g/mol
Exact Mass474.11
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)cc1Cl)c1nc(C[NH+]2CCC(F)(F)CC2)c2ccccn12
InChIInChI=1S/C20H17ClF5N5O/c21-13-9-12(20(24,25)26)10-27-16(13)29-18(32)17-28-14(15-3-1-2-6-31(15)17)11-30-7-4-19(22,23)5-8-30/h1-3,6,9-10H,4-5,7-8,11H2,(H,27,29,32)/p+1
InChIKeyLLXQKALBHWWNGH-UHFFFAOYSA-O
XLogP3.47
TPSA63.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.84
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide (CID 58023911) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide is O=C(Nc1ncc(C(F)(F)F)cc1Cl)c1nc(C[NH+]2CCC(F)(F)CC2)c2ccccn12.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide?
The InChIKey is LLXQKALBHWWNGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17ClF5N5O/c21-13-9-12(20(24,25)26)10-27-16(13)29-18(32)17-28-14(15-3-1-2-6-31(15)17)11-30-7-4-19(22,23)5-8-30/h1-3,6,9-10H,4-5,7-8,11H2,(H,27,29,32)/p+1.
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide has a molecular weight of 474.84 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 58023911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).