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

C33H32F3N5O5S — CID 58630081

IUPAC1-[2-(4-aminopiperidine-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(N)CC2)c1
InChIInChI=1S/C33H32F3N5O5S/c1-46-23-11-12-27(26(19-23)31(42)39-16-13-21(37)14-17-39)41-29-25(30(38-41)33(34,35)36)15-18-40(32(29)43)22-9-7-20(8-10-22)24-5-3-4-6-28(24)47(2,44)45/h3-12,19,21H,13-18,37H2,1-2H3
InChIKeyBEPNLIOFDHVUNI-UHFFFAOYSA-N
MW667.71 g/mol
LogP4.74
Rot. Bonds6

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

1-[2-(4-aminopiperidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 58630081) has the molecular formula C33H32F3N5O5S and a molecular weight of 667.71 g/mol. Its IUPAC name is 1-[2-(4-aminopiperidine-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-(4-aminopiperidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID58630081
Molecular FormulaC33H32F3N5O5S
Molecular Weight667.71 g/mol
Exact Mass667.21
IUPAC Name1-[2-(4-aminopiperidine-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(N)CC2)c1
InChIInChI=1S/C33H32F3N5O5S/c1-46-23-11-12-27(26(19-23)31(42)39-16-13-21(37)14-17-39)41-29-25(30(38-41)33(34,35)36)15-18-40(32(29)43)22-9-7-20(8-10-22)24-5-3-4-6-28(24)47(2,44)45/h3-12,19,21H,13-18,37H2,1-2H3
InChIKeyBEPNLIOFDHVUNI-UHFFFAOYSA-N
XLogP4.74
TPSA127.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.71
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminopiperidine-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-(4-aminopiperidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 58630081) is 1-[2-(4-aminopiperidine-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-(4-aminopiperidine-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-(4-aminopiperidine-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(N)CC2)c1.
What is the InChIKey of 1-[2-(4-aminopiperidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is BEPNLIOFDHVUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O5S/c1-46-23-11-12-27(26(19-23)31(42)39-16-13-21(37)14-17-39)41-29-25(30(38-41)33(34,35)36)15-18-40(32(29)43)22-9-7-20(8-10-22)24-5-3-4-6-28(24)47(2,44)45/h3-12,19,21H,13-18,37H2,1-2H3.
What are the key properties of 1-[2-(4-aminopiperidine-1-carbonyl)-4-methoxyphenyl]-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
1-[2-(4-aminopiperidine-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 667.71 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminopiperidine-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 58630081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).