1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C32H29F3N4O6S — CID 58630089

IUPAC1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)N2CCC(O)C2)c1
InChIInChI=1S/C32H29F3N4O6S/c1-45-22-11-12-26(25(17-22)30(41)37-15-13-21(40)18-37)39-28-24(29(36-39)32(33,34)35)14-16-38(31(28)42)20-9-7-19(8-10-20)23-5-3-4-6-27(23)46(2,43)44/h3-12,17,21,40H,13-16,18H2,1-2H3
InChIKeyPANJWZKUJDCRNI-UHFFFAOYSA-N
MW654.67 g/mol
LogP4.38
Rot. Bonds6

About 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 58630089) has the molecular formula C32H29F3N4O6S and a molecular weight of 654.67 g/mol. Its IUPAC name is 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID58630089
Molecular FormulaC32H29F3N4O6S
Molecular Weight654.67 g/mol
Exact Mass654.18
IUPAC Name1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)N2CCC(O)C2)c1
InChIInChI=1S/C32H29F3N4O6S/c1-45-22-11-12-26(25(17-22)30(41)37-15-13-21(40)18-37)39-28-24(29(36-39)32(33,34)35)14-16-38(31(28)42)20-9-7-19(8-10-20)23-5-3-4-6-27(23)46(2,43)44/h3-12,17,21,40H,13-16,18H2,1-2H3
InChIKeyPANJWZKUJDCRNI-UHFFFAOYSA-N
XLogP4.38
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.67
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 58630089) is 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)N2CCC(O)C2)c1.
What is the InChIKey of 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is PANJWZKUJDCRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O6S/c1-45-22-11-12-26(25(17-22)30(41)37-15-13-21(40)18-37)39-28-24(29(36-39)32(33,34)35)14-16-38(31(28)42)20-9-7-19(8-10-20)23-5-3-4-6-27(23)46(2,43)44/h3-12,17,21,40H,13-16,18H2,1-2H3.
What are the key properties of 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 654.67 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 58630089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).