benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate

C41H38F3N7O5 — CID 140820430

IUPACbenzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c([C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C41H38F3N7O5/c1-54-32-15-12-28(34(22-32)55-2)23-47-38-37-33(17-19-46-38)36(29-9-6-20-50(24-29)40(53)56-25-26-7-4-3-5-8-26)49-51(37)31-13-10-27(11-14-31)39(52)48-35-21-30(16-18-45-35)41(42,43)44/h3-5,7-8,10-19,21-22,29H,6,9,20,23-25H2,1-2H3,(H,46,47)(H,45,48,52)/t29-/m1/s1
InChIKeyZIXSBNPFSKUMFQ-GDLZYMKVSA-N
MW765.79 g/mol
LogP8.23
Rot. Bonds11

About benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate

benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate (PubChem CID 140820430) has the molecular formula C41H38F3N7O5 and a molecular weight of 765.79 g/mol. Its IUPAC name is benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate
PubChem CID140820430
Molecular FormulaC41H38F3N7O5
Molecular Weight765.79 g/mol
Exact Mass765.29
IUPAC Namebenzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c([C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C41H38F3N7O5/c1-54-32-15-12-28(34(22-32)55-2)23-47-38-37-33(17-19-46-38)36(29-9-6-20-50(24-29)40(53)56-25-26-7-4-3-5-8-26)49-51(37)31-13-10-27(11-14-31)39(52)48-35-21-30(16-18-45-35)41(42,43)44/h3-5,7-8,10-19,21-22,29H,6,9,20,23-25H2,1-2H3,(H,46,47)(H,45,48,52)/t29-/m1/s1
InChIKeyZIXSBNPFSKUMFQ-GDLZYMKVSA-N
XLogP8.23
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.79
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15005372
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317597
tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67237955
[1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67237956
6-((3R,4R)-3-Aminotetrahydro-2H-pyran-4-ylamino)-2-(2,4-dimethoxybenzyl)-7-fluoro-4-(pyrazolo[1,5-a]pyridin-3-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 67238279
butyl N-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
CID 68324955
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
CID 69937808
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxy-2-pyridinyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 70652335
4-(8-(2,4-dimethoxybenzylamino)-3-((R)-piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro benzamide
CID 71226235
4-[8-[(2,4-Dimethoxyphenyl)methylamino]-3-piperidin-3-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide
CID 71226236
6-[(3-aminooxan-4-yl)amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 77253026
tert-butyl (1S,2R)-2-(2-(2,4-dimethoxybenzyl)-7-fluoro-3-oxo-4-(pyrazolo[1,5-a]pyridin-3-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)cyclohexylcarbamate
CID 86654714

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate (CID 140820430) is benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc3c([C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate?
The InChIKey is ZIXSBNPFSKUMFQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C41H38F3N7O5/c1-54-32-15-12-28(34(22-32)55-2)23-47-38-37-33(17-19-46-38)36(29-9-6-20-50(24-29)40(53)56-25-26-7-4-3-5-8-26)49-51(37)31-13-10-27(11-14-31)39(52)48-35-21-30(16-18-45-35)41(42,43)44/h3-5,7-8,10-19,21-22,29H,6,9,20,23-25H2,1-2H3,(H,46,47)(H,45,48,52)/t29-/m1/s1.
What are the key properties of benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate?
benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate has a molecular weight of 765.79 g/mol, XLogP of 8.23, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140820430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).