5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

C35H36F3N5O5S — CID 58630207

IUPAC5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCCC2CCCN2C)c1
InChIInChI=1S/C35H36F3N5O5S/c1-41-19-6-7-23(41)16-18-39-33(44)28-21-25(48-2)14-15-29(28)43-31-27(32(40-43)35(36,37)38)17-20-42(34(31)45)24-12-10-22(11-13-24)26-8-4-5-9-30(26)49(3,46)47/h4-5,8-15,21,23H,6-7,16-20H2,1-3H3,(H,39,44)
InChIKeyBPBZNTQKFWZKAK-UHFFFAOYSA-N
MW695.76 g/mol
LogP5.39
Rot. Bonds9

About 5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630207) has the molecular formula C35H36F3N5O5S and a molecular weight of 695.76 g/mol. Its IUPAC name is 5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630207
Molecular FormulaC35H36F3N5O5S
Molecular Weight695.76 g/mol
Exact Mass695.24
IUPAC Name5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCCC2CCCN2C)c1
InChIInChI=1S/C35H36F3N5O5S/c1-41-19-6-7-23(41)16-18-39-33(44)28-21-25(48-2)14-15-29(28)43-31-27(32(40-43)35(36,37)38)17-20-42(34(31)45)24-12-10-22(11-13-24)26-8-4-5-9-30(26)49(3,46)47/h4-5,8-15,21,23H,6-7,16-20H2,1-3H3,(H,39,44)
InChIKeyBPBZNTQKFWZKAK-UHFFFAOYSA-N
XLogP5.39
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.76
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-(2'-Methanesulfonyl-biphenyl-4-yl)-7-oxo-3-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[3,4-c]pyridin-1-yl]-5-methoxy-benzamide
CID 23646185
2-{6-[4-(2-methanesulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}-5-methoxybenzene-1-sulfonamide
CID 23646186
6-[4-(2-methanesulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646184
1-(2-amino-4-methoxyphenyl)-6-[4-(2-methanesulfonylphenyl)phenyl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646187
1-(4-Methoxyphenyl)-6-[4-(2-methylsulfonylpropan-2-yl)phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 59020154
1-(4-Methoxyphenyl)-6-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 69516774
N-arylpyrazole carboxamide 3
CID 11330048
1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11307532
1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11387451
2-[2-(aminomethyl)-4-methoxyphenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 9805632
1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11226542
1-[2-(aminomethyl)-4-methoxyphenyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11478333

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The IUPAC name of 5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630207) is 5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for 5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for 5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCCC2CCCN2C)c1.
What is the InChIKey of 5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is BPBZNTQKFWZKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O5S/c1-41-19-6-7-23(41)16-18-39-33(44)28-21-25(48-2)14-15-29(28)43-31-27(32(40-43)35(36,37)38)17-20-42(34(31)45)24-12-10-22(11-13-24)26-8-4-5-9-30(26)49(3,46)47/h4-5,8-15,21,23H,6-7,16-20H2,1-3H3,(H,39,44).
What are the key properties of 5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 695.76 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 58630207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).