[2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C32H27F6N5O2 — CID 18687535

IUPAC[2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(Nc2nc3cccnc3n2Cc2ccco2)CC1Cc1ccccc1
InChIInChI=1S/C32H27F6N5O2/c33-31(34,35)22-15-21(16-23(17-22)32(36,37)38)29(44)42-12-10-24(18-25(42)14-20-6-2-1-3-7-20)40-30-41-27-9-4-11-39-28(27)43(30)19-26-8-5-13-45-26/h1-9,11,13,15-17,24-25H,10,12,14,18-19H2,(H,40,41)
InChIKeyGCTHYAHJPMVQKX-UHFFFAOYSA-N
MW627.59 g/mol
LogP7.44
Rot. Bonds7

About [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 18687535) has the molecular formula C32H27F6N5O2 and a molecular weight of 627.59 g/mol. Its IUPAC name is [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID18687535
Molecular FormulaC32H27F6N5O2
Molecular Weight627.59 g/mol
Exact Mass627.21
IUPAC Name[2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(Nc2nc3cccnc3n2Cc2ccco2)CC1Cc1ccccc1
InChIInChI=1S/C32H27F6N5O2/c33-31(34,35)22-15-21(16-23(17-22)32(36,37)38)29(44)42-12-10-24(18-25(42)14-20-6-2-1-3-7-20)40-30-41-27-9-4-11-39-28(27)43(30)19-26-8-5-13-45-26/h1-9,11,13,15-17,24-25H,10,12,14,18-19H2,(H,40,41)
InChIKeyGCTHYAHJPMVQKX-UHFFFAOYSA-N
XLogP7.44
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

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CID 60531
Roscovitine derivative 1
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3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N,N-diethyl-benzamide
CID 44403132
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
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 90298273
Barmastine
CID 71300
(E)-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide (3)
CID 122362931
(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
3-[5-(3-Cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 145963345
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzamide
CID 16318785
7-(Furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
CID 1312086
2-amino-1-(2-fluorophenethyl)-N-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CID 2009147

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 18687535) is [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(Nc2nc3cccnc3n2Cc2ccco2)CC1Cc1ccccc1.
What is the InChIKey of [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is GCTHYAHJPMVQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6N5O2/c33-31(34,35)22-15-21(16-23(17-22)32(36,37)38)29(44)42-12-10-24(18-25(42)14-20-6-2-1-3-7-20)40-30-41-27-9-4-11-39-28(27)43(30)19-26-8-5-13-45-26/h1-9,11,13,15-17,24-25H,10,12,14,18-19H2,(H,40,41).
What are the key properties of [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 627.59 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 18687535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).