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

C33H31F3N4O6S — CID 58630135

IUPAC1-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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[C@H]2CO)c1
InChIInChI=1S/C33H31F3N4O6S/c1-46-23-13-14-27(26(18-23)31(42)38-16-5-6-22(38)19-41)40-29-25(30(37-40)33(34,35)36)15-17-39(32(29)43)21-11-9-20(10-12-21)24-7-3-4-8-28(24)47(2,44)45/h3-4,7-14,18,22,41H,5-6,15-17,19H2,1-2H3/t22-/m0/s1
InChIKeyYLTYQZQISKPSIW-QFIPXVFZSA-N
MW668.69 g/mol
LogP4.77
Rot. Bonds7

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

1-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 58630135) has the molecular formula C33H31F3N4O6S and a molecular weight of 668.69 g/mol. Its IUPAC name is 1-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID58630135
Molecular FormulaC33H31F3N4O6S
Molecular Weight668.69 g/mol
Exact Mass668.19
IUPAC Name1-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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[C@H]2CO)c1
InChIInChI=1S/C33H31F3N4O6S/c1-46-23-13-14-27(26(18-23)31(42)38-16-5-6-22(38)19-41)40-29-25(30(37-40)33(34,35)36)15-17-39(32(29)43)21-11-9-20(10-12-21)24-7-3-4-8-28(24)47(2,44)45/h3-4,7-14,18,22,41H,5-6,15-17,19H2,1-2H3/t22-/m0/s1
InChIKeyYLTYQZQISKPSIW-QFIPXVFZSA-N
XLogP4.77
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.69
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 58630135) is 1-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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-[(2S)-2-(hydroxymethyl)pyrrolidine-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-[(2S)-2-(hydroxymethyl)pyrrolidine-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[C@H]2CO)c1.
What is the InChIKey of 1-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is YLTYQZQISKPSIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H31F3N4O6S/c1-46-23-13-14-27(26(18-23)31(42)38-16-5-6-22(38)19-41)40-29-25(30(37-40)33(34,35)36)15-17-39(32(29)43)21-11-9-20(10-12-21)24-7-3-4-8-28(24)47(2,44)45/h3-4,7-14,18,22,41H,5-6,15-17,19H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
1-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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 668.69 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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 58630135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).