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

C34H28F3N5O5S — CID 58630091

IUPAC5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C34H28F3N5O5S/c1-47-24-14-15-28(27(19-24)32(43)39-20-22-7-5-6-17-38-22)42-30-26(31(40-42)34(35,36)37)16-18-41(33(30)44)23-12-10-21(11-13-23)25-8-3-4-9-29(25)48(2,45)46/h3-15,17,19H,16,18,20H2,1-2H3,(H,39,43)
InChIKeyLWPMAOJGQGDCKO-UHFFFAOYSA-N
MW675.69 g/mol
LogP5.50
Rot. Bonds8

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

5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 58630091) has the molecular formula C34H28F3N5O5S and a molecular weight of 675.69 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-2-ylmethyl)benzamide.

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-2-ylmethyl)benzamide
PubChem CID58630091
Molecular FormulaC34H28F3N5O5S
Molecular Weight675.69 g/mol
Exact Mass675.18
IUPAC Name5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C34H28F3N5O5S/c1-47-24-14-15-28(27(19-24)32(43)39-20-22-7-5-6-17-38-22)42-30-26(31(40-42)34(35,36)37)16-18-41(33(30)44)23-12-10-21(11-13-23)25-8-3-4-9-29(25)48(2,45)46/h3-15,17,19H,16,18,20H2,1-2H3,(H,39,43)
InChIKeyLWPMAOJGQGDCKO-UHFFFAOYSA-N
XLogP5.50
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.69
LogP ≤ 55.50
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-2-ylmethyl)benzamide?
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-2-ylmethyl)benzamide (CID 58630091) is 5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-(pyridin-2-ylmethyl)benzamide.
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-2-ylmethyl)benzamide?
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-2-ylmethyl)benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCc2ccccn2)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-2-ylmethyl)benzamide?
The InChIKey is LWPMAOJGQGDCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N5O5S/c1-47-24-14-15-28(27(19-24)32(43)39-20-22-7-5-6-17-38-22)42-30-26(31(40-42)34(35,36)37)16-18-41(33(30)44)23-12-10-21(11-13-23)25-8-3-4-9-29(25)48(2,45)46/h3-15,17,19H,16,18,20H2,1-2H3,(H,39,43).
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-2-ylmethyl)benzamide?
5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 675.69 g/mol, XLogP of 5.50, 8 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-2-ylmethyl)benzamide is sourced from PubChem (CID 58630091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).