N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine

C32H29F6N5O — CID 142636637

IUPACN-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine
SMILESFC(F)(F)c1cc(CN2CC[C@H](Nc3nc4cccnc4n3Cc3ccco3)C[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H29F6N5O/c33-31(34,35)23-14-22(15-24(17-23)32(36,37)38)19-42-12-10-25(18-26(42)16-21-6-2-1-3-7-21)40-30-41-28-9-4-11-39-29(28)43(30)20-27-8-5-13-44-27/h1-9,11,13-15,17,25-26H,10,12,16,18-20H2,(H,40,41)/t25-,26-/m0/s1
InChIKeyWFGHJVJKSZEOLA-UIOOFZCWSA-N
MW613.61 g/mol
LogP7.80
Rot. Bonds8

About N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine

N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine (PubChem CID 142636637) has the molecular formula C32H29F6N5O and a molecular weight of 613.61 g/mol. Its IUPAC name is N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine
PubChem CID142636637
Molecular FormulaC32H29F6N5O
Molecular Weight613.61 g/mol
Exact Mass613.23
IUPAC NameN-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine
SMILESFC(F)(F)c1cc(CN2CC[C@H](Nc3nc4cccnc4n3Cc3ccco3)C[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H29F6N5O/c33-31(34,35)23-14-22(15-24(17-23)32(36,37)38)19-42-12-10-25(18-26(42)16-21-6-2-1-3-7-21)40-30-41-28-9-4-11-39-29(28)43(30)20-27-8-5-13-44-27/h1-9,11,13-15,17,25-26H,10,12,16,18-20H2,(H,40,41)/t25-,26-/m0/s1
InChIKeyWFGHJVJKSZEOLA-UIOOFZCWSA-N
XLogP7.80
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 134611727
Roscovitine derivative 1
CID 73353575
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
N-{[3-(Aminomethyl)furan-2-yl]methyl}-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53325426
1-(8-(2-(1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-1H-benzo[d]imidazole
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1-(Furan-2-ylmethylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
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2-(furan-2-yl)-8-methyl-N-(2-methylphenyl)imidazo(1,2-a)pyridin-3-amine
CID 4179181
(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
2-[[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]methylidene]propanedinitrile
CID 145961655
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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine?
The IUPAC name of N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine (CID 142636637) is N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine is FC(F)(F)c1cc(CN2CC[C@H](Nc3nc4cccnc4n3Cc3ccco3)C[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine?
The InChIKey is WFGHJVJKSZEOLA-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H29F6N5O/c33-31(34,35)23-14-22(15-24(17-23)32(36,37)38)19-42-12-10-25(18-26(42)16-21-6-2-1-3-7-21)40-30-41-28-9-4-11-39-29(28)43(30)20-27-8-5-13-44-27/h1-9,11,13-15,17,25-26H,10,12,16,18-20H2,(H,40,41)/t25-,26-/m0/s1.
What are the key properties of N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine?
N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine has a molecular weight of 613.61 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-2-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 142636637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).