4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide

C31H38F4N6O3 — CID 66728828

IUPAC4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)c(C(F)(F)F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C31H38F4N6O3/c1-19(2)37-28(42)20-6-9-22(10-7-20)41-26-17-27(44-15-14-40-12-4-3-5-13-40)36-18-25(26)38-30(41)39-29(43)21-8-11-24(32)23(16-21)31(33,34)35/h8,11,16-20,22H,3-7,9-10,12-15H2,1-2H3,(H,37,42)(H,38,39,43)
InChIKeyLGQPSNHMSRHONU-UHFFFAOYSA-N
MW618.68 g/mol
LogP5.96
Rot. Bonds9

About 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide

4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 66728828) has the molecular formula C31H38F4N6O3 and a molecular weight of 618.68 g/mol. Its IUPAC name is 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID66728828
Molecular FormulaC31H38F4N6O3
Molecular Weight618.68 g/mol
Exact Mass618.29
IUPAC Name4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)c(C(F)(F)F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C31H38F4N6O3/c1-19(2)37-28(42)20-6-9-22(10-7-20)41-26-17-27(44-15-14-40-12-4-3-5-13-40)36-18-25(26)38-30(41)39-29(43)21-8-11-24(32)23(16-21)31(33,34)35/h8,11,16-20,22H,3-7,9-10,12-15H2,1-2H3,(H,37,42)(H,38,39,43)
InChIKeyLGQPSNHMSRHONU-UHFFFAOYSA-N
XLogP5.96
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 90298273
{4-[2-trans-(4-Amino-cyclohexylamino)-9-(4-ethoxy-phenyl)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762171
(S)-N-(2,6-difluorophenyl)-3-(3-(2-(3-(3-(dimethylamino)-2-hydroxypropoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571812
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-morpholinopiperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571814
N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-((2R,6S)-2,6-dimethylmorpholino)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571818
3-(3-(2-(4-(4-(4-acetylpiperazin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)-N-(2,6-difluorophenyl)benzamide
CID 44571819
3-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]-N-phenylbenzamide
CID 52942278
N-{3-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}benzamide
CID 52947137
(E)-4-Fluoro-N-(1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-6-(pyridin-2-yloxy)-1H-benzo[d]imidazol-2(3H)-ylidene)benzamide
CID 56650693
N-(2,2-Difluoroethyl)-1-[(5-methyl-6-methoxy-4-pyrimidinyl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90467013

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide (CID 66728828) is 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)c(C(F)(F)F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is LGQPSNHMSRHONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4N6O3/c1-19(2)37-28(42)20-6-9-22(10-7-20)41-26-17-27(44-15-14-40-12-4-3-5-13-40)36-18-25(26)38-30(41)39-29(43)21-8-11-24(32)23(16-21)31(33,34)35/h8,11,16-20,22H,3-7,9-10,12-15H2,1-2H3,(H,37,42)(H,38,39,43).
What are the key properties of 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide?
4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 618.68 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66728828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).