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

C31H30F3N5O5S — CID 58630217

IUPAC5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCNCCNC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3S(C)(=O)=O)cc1)CC2
InChIInChI=1S/C31H30F3N5O5S/c1-35-15-16-36-29(40)24-18-21(44-2)12-13-25(24)39-27-23(28(37-39)31(32,33)34)14-17-38(30(27)41)20-10-8-19(9-11-20)22-6-4-5-7-26(22)45(3,42)43/h4-13,18,35H,14-17H2,1-3H3,(H,36,40)
InChIKeyXQGIMRIACPQFIG-UHFFFAOYSA-N
MW641.67 g/mol
LogP4.12
Rot. Bonds9

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

5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630217) has the molecular formula C31H30F3N5O5S and a molecular weight of 641.67 g/mol. Its IUPAC name is 5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630217
Molecular FormulaC31H30F3N5O5S
Molecular Weight641.67 g/mol
Exact Mass641.19
IUPAC Name5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCNCCNC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3S(C)(=O)=O)cc1)CC2
InChIInChI=1S/C31H30F3N5O5S/c1-35-15-16-36-29(40)24-18-21(44-2)12-13-25(24)39-27-23(28(37-39)31(32,33)34)14-17-38(30(27)41)20-10-8-19(9-11-20)22-6-4-5-7-26(22)45(3,42)43/h4-13,18,35H,14-17H2,1-3H3,(H,36,40)
InChIKeyXQGIMRIACPQFIG-UHFFFAOYSA-N
XLogP4.12
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.67
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The IUPAC name of 5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630217) is 5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for 5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for 5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is CNCCNC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3S(C)(=O)=O)cc1)CC2.
What is the InChIKey of 5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is XQGIMRIACPQFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O5S/c1-35-15-16-36-29(40)24-18-21(44-2)12-13-25(24)39-27-23(28(37-39)31(32,33)34)14-17-38(30(27)41)20-10-8-19(9-11-20)22-6-4-5-7-26(22)45(3,42)43/h4-13,18,35H,14-17H2,1-3H3,(H,36,40).
What are the key properties of 5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 641.67 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[2-(methylamino)ethyl]-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 58630217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).