N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide

C25H28F4N4O — CID 18734075

IUPACN-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide
SMILESCC(C)CCN(Cc1nc2cccnc2n1C1CCCC1)C(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C25H28F4N4O/c1-16(2)12-14-32(24(34)22-18(25(27,28)29)9-5-10-19(22)26)15-21-31-20-11-6-13-30-23(20)33(21)17-7-3-4-8-17/h5-6,9-11,13,16-17H,3-4,7-8,12,14-15H2,1-2H3
InChIKeyNPSJLTBXOREFLD-UHFFFAOYSA-N
MW476.52 g/mol
LogP6.39
Rot. Bonds7

About N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide

N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide (PubChem CID 18734075) has the molecular formula C25H28F4N4O and a molecular weight of 476.52 g/mol. Its IUPAC name is N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide
PubChem CID18734075
Molecular FormulaC25H28F4N4O
Molecular Weight476.52 g/mol
Exact Mass476.22
IUPAC NameN-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide
SMILESCC(C)CCN(Cc1nc2cccnc2n1C1CCCC1)C(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C25H28F4N4O/c1-16(2)12-14-32(24(34)22-18(25(27,28)29)9-5-10-19(22)26)15-21-31-20-11-6-13-30-23(20)33(21)17-7-3-4-8-17/h5-6,9-11,13,16-17H,3-4,7-8,12,14-15H2,1-2H3
InChIKeyNPSJLTBXOREFLD-UHFFFAOYSA-N
XLogP6.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 748028
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
4-Tert-Butyl-N-[6-(1h-Imidazol-1-Yl)imidazo[1,2-A]pyridin-2-Yl]benzamide
CID 24944925
AP-24226
CID 25210550
N-cyclopropyl-4-{8-[(2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
CID 67974488
4-[6-benzyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 57382738
US9718828, Example, 397
CID 71226110
US9718828, Example, 486
CID 71226521
4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106038

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide (CID 18734075) is N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide is CC(C)CCN(Cc1nc2cccnc2n1C1CCCC1)C(=O)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide?
The InChIKey is NPSJLTBXOREFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O/c1-16(2)12-14-32(24(34)22-18(25(27,28)29)9-5-10-19(22)26)15-21-31-20-11-6-13-30-23(20)33(21)17-7-3-4-8-17/h5-6,9-11,13,16-17H,3-4,7-8,12,14-15H2,1-2H3.
What are the key properties of N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide?
N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide has a molecular weight of 476.52 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 18734075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).