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

C33H26F3N5O5S — CID 58630197

IUPAC5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)Nc2cccnc2)c1
InChIInChI=1S/C33H26F3N5O5S/c1-46-23-13-14-27(26(18-23)31(42)38-21-6-5-16-37-19-21)41-29-25(30(39-41)33(34,35)36)15-17-40(32(29)43)22-11-9-20(10-12-22)24-7-3-4-8-28(24)47(2,44)45/h3-14,16,18-19H,15,17H2,1-2H3,(H,38,42)
InChIKeyLWZODYBXANZZBD-UHFFFAOYSA-N
MW661.66 g/mol
LogP5.82
Rot. Bonds7

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

5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide (PubChem CID 58630197) has the molecular formula C33H26F3N5O5S and a molecular weight of 661.66 g/mol. Its IUPAC name is 5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide
PubChem CID58630197
Molecular FormulaC33H26F3N5O5S
Molecular Weight661.66 g/mol
Exact Mass661.16
IUPAC Name5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)Nc2cccnc2)c1
InChIInChI=1S/C33H26F3N5O5S/c1-46-23-13-14-27(26(18-23)31(42)38-21-6-5-16-37-19-21)41-29-25(30(39-41)33(34,35)36)15-17-40(32(29)43)22-11-9-20(10-12-22)24-7-3-4-8-28(24)47(2,44)45/h3-14,16,18-19H,15,17H2,1-2H3,(H,38,42)
InChIKeyLWZODYBXANZZBD-UHFFFAOYSA-N
XLogP5.82
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.66
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide (CID 58630197) is 5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)Nc2cccnc2)c1.
What is the InChIKey of 5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide?
The InChIKey is LWZODYBXANZZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N5O5S/c1-46-23-13-14-27(26(18-23)31(42)38-21-6-5-16-37-19-21)41-29-25(30(39-41)33(34,35)36)15-17-40(32(29)43)22-11-9-20(10-12-22)24-7-3-4-8-28(24)47(2,44)45/h3-14,16,18-19H,15,17H2,1-2H3,(H,38,42).
What are the key properties of 5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide?
5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide has a molecular weight of 661.66 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 58630197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).