N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide

C41H46F4N6O6S — CID 118512544

IUPACN-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCOc1ccc(N(C)S(C)(=O)=O)c(CNc2nc(-c3cc(F)c(OCc4ccccc4)cc3CC(F)(F)F)cc3c2c(C(=O)NC(C)(C)C)nn3C2CCCCO2)c1
InChIInChI=1S/C41H46F4N6O6S/c1-40(2,3)48-39(52)37-36-33(51(49-37)35-14-10-11-17-56-35)21-31(47-38(36)46-23-27-18-28(55-5)15-16-32(27)50(4)58(6,53)54)29-20-30(42)34(19-26(29)22-41(43,44)45)57-24-25-12-8-7-9-13-25/h7-9,12-13,15-16,18-21,35H,10-11,14,17,22-24H2,1-6H3,(H,46,47)(H,48,52)
InChIKeyWWXBWSHHFIYXCO-UHFFFAOYSA-N
MW826.91 g/mol
LogP8.17
Rot. Bonds13

About N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide

N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 118512544) has the molecular formula C41H46F4N6O6S and a molecular weight of 826.91 g/mol. Its IUPAC name is N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID118512544
Molecular FormulaC41H46F4N6O6S
Molecular Weight826.91 g/mol
Exact Mass826.31
IUPAC NameN-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCOc1ccc(N(C)S(C)(=O)=O)c(CNc2nc(-c3cc(F)c(OCc4ccccc4)cc3CC(F)(F)F)cc3c2c(C(=O)NC(C)(C)C)nn3C2CCCCO2)c1
InChIInChI=1S/C41H46F4N6O6S/c1-40(2,3)48-39(52)37-36-33(51(49-37)35-14-10-11-17-56-35)21-31(47-38(36)46-23-27-18-28(55-5)15-16-32(27)50(4)58(6,53)54)29-20-30(42)34(19-26(29)22-41(43,44)45)57-24-25-12-8-7-9-13-25/h7-9,12-13,15-16,18-21,35H,10-11,14,17,22-24H2,1-6H3,(H,46,47)(H,48,52)
InChIKeyWWXBWSHHFIYXCO-UHFFFAOYSA-N
XLogP8.17
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.91
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide 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

N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide
CID 138677505
N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 138677495
N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 138677543
6-(2-fluoro-4-phenylmethoxyphenyl)-N-(methoxymethyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 118059355
4-[[2-[benzenesulfinyl(methyl)amino]phenyl]methylamino]-6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 141470681
N-[2-[[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-3-propanoyl-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4-fluorophenyl]-N-methylmethanesulfonamide
CID 147649965
N-[[4-[(4-methoxyphenoxy)methyl]cyclohexyl]methyl]-4-phenylmethoxybenzamide
CID 58923644
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162441030
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
CID 156847124
methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390818
3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 58973307

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide (CID 118512544) is N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide is COc1ccc(N(C)S(C)(=O)=O)c(CNc2nc(-c3cc(F)c(OCc4ccccc4)cc3CC(F)(F)F)cc3c2c(C(=O)NC(C)(C)C)nn3C2CCCCO2)c1.
What is the InChIKey of N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is WWXBWSHHFIYXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F4N6O6S/c1-40(2,3)48-39(52)37-36-33(51(49-37)35-14-10-11-17-56-35)21-31(47-38(36)46-23-27-18-28(55-5)15-16-32(27)50(4)58(6,53)54)29-20-30(42)34(19-26(29)22-41(43,44)45)57-24-25-12-8-7-9-13-25/h7-9,12-13,15-16,18-21,35H,10-11,14,17,22-24H2,1-6H3,(H,46,47)(H,48,52).
What are the key properties of N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide?
N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 826.91 g/mol, XLogP of 8.17, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 118512544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).