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

C32H27F3N6O5S — CID 58630163

IUPACN-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C32H27F3N6O5S/c1-46-21-11-12-25(24(17-21)30(42)38-18-27-36-14-15-37-27)41-28-23(29(39-41)32(33,34)35)13-16-40(31(28)43)20-9-7-19(8-10-20)22-5-3-4-6-26(22)47(2,44)45/h3-12,14-15,17H,13,16,18H2,1-2H3,(H,36,37)(H,38,42)
InChIKeyLCVPCQNQCBDWPS-UHFFFAOYSA-N
MW664.67 g/mol
LogP4.83
Rot. Bonds8

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

N-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630163) has the molecular formula C32H27F3N6O5S and a molecular weight of 664.67 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630163
Molecular FormulaC32H27F3N6O5S
Molecular Weight664.67 g/mol
Exact Mass664.17
IUPAC NameN-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C32H27F3N6O5S/c1-46-21-11-12-25(24(17-21)30(42)38-18-27-36-14-15-37-27)41-28-23(29(39-41)32(33,34)35)13-16-40(31(28)43)20-9-7-19(8-10-20)22-5-3-4-6-26(22)47(2,44)45/h3-12,14-15,17H,13,16,18H2,1-2H3,(H,36,37)(H,38,42)
InChIKeyLCVPCQNQCBDWPS-UHFFFAOYSA-N
XLogP4.83
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.67
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630163) is N-(1H-imidazol-2-ylmethyl)-5-methoxy-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 N-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCc2ncc[nH]2)c1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is LCVPCQNQCBDWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O5S/c1-46-21-11-12-25(24(17-21)30(42)38-18-27-36-14-15-37-27)41-28-23(29(39-41)32(33,34)35)13-16-40(31(28)43)20-9-7-19(8-10-20)22-5-3-4-6-26(22)47(2,44)45/h3-12,14-15,17H,13,16,18H2,1-2H3,(H,36,37)(H,38,42).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
N-(1H-imidazol-2-ylmethyl)-5-methoxy-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 664.67 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-5-methoxy-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 58630163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).