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

C33H29F3N6O5S — CID 58630073

IUPACN-(1H-imidazol-2-ylmethyl)-5-methoxy-N-methyl-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)N(C)Cc2ncc[nH]2)c1
InChIInChI=1S/C33H29F3N6O5S/c1-40(19-28-37-15-16-38-28)31(43)25-18-22(47-2)12-13-26(25)42-29-24(30(39-42)33(34,35)36)14-17-41(32(29)44)21-10-8-20(9-11-21)23-6-4-5-7-27(23)48(3,45)46/h4-13,15-16,18H,14,17,19H2,1-3H3,(H,37,38)
InChIKeyLAFPNDYBCZJHAU-UHFFFAOYSA-N
MW678.69 g/mol
LogP5.17
Rot. Bonds8

About N-(1H-imidazol-2-ylmethyl)-5-methoxy-N-methyl-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-N-methyl-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630073) has the molecular formula C33H29F3N6O5S and a molecular weight of 678.69 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-5-methoxy-N-methyl-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-N-methyl-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630073
Molecular FormulaC33H29F3N6O5S
Molecular Weight678.69 g/mol
Exact Mass678.19
IUPAC NameN-(1H-imidazol-2-ylmethyl)-5-methoxy-N-methyl-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)N(C)Cc2ncc[nH]2)c1
InChIInChI=1S/C33H29F3N6O5S/c1-40(19-28-37-15-16-38-28)31(43)25-18-22(47-2)12-13-26(25)42-29-24(30(39-42)33(34,35)36)14-17-41(32(29)44)21-10-8-20(9-11-21)23-6-4-5-7-27(23)48(3,45)46/h4-13,15-16,18H,14,17,19H2,1-3H3,(H,37,38)
InChIKeyLAFPNDYBCZJHAU-UHFFFAOYSA-N
XLogP5.17
TPSA130.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.69
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-5-methoxy-N-methyl-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-N-methyl-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630073) is N-(1H-imidazol-2-ylmethyl)-5-methoxy-N-methyl-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-N-methyl-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-N-methyl-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)N(C)Cc2ncc[nH]2)c1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-5-methoxy-N-methyl-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is LAFPNDYBCZJHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O5S/c1-40(19-28-37-15-16-38-28)31(43)25-18-22(47-2)12-13-26(25)42-29-24(30(39-42)33(34,35)36)14-17-41(32(29)44)21-10-8-20(9-11-21)23-6-4-5-7-27(23)48(3,45)46/h4-13,15-16,18H,14,17,19H2,1-3H3,(H,37,38).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-5-methoxy-N-methyl-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-N-methyl-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 678.69 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-5-methoxy-N-methyl-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 58630073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).