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

C33H32F3N5O4 — CID 58630064

IUPAC2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N[C@H](C)c2ccc(C)cc2)c1
InChIInChI=1S/C33H32F3N5O4/c1-19-6-8-21(9-7-19)20(2)37-30(42)26-18-24(45-5)14-15-27(26)41-28-25(29(38-41)33(34,35)36)16-17-40(32(28)44)23-12-10-22(11-13-23)31(43)39(3)4/h6-15,18,20H,16-17H2,1-5H3,(H,37,42)/t20-/m1/s1
InChIKeyJZQXQDQUHYDXSH-HXUWFJFHSA-N
MW619.64 g/mol
LogP5.60
Rot. Bonds7

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

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide (PubChem CID 58630064) has the molecular formula C33H32F3N5O4 and a molecular weight of 619.64 g/mol. Its IUPAC name is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
PubChem CID58630064
Molecular FormulaC33H32F3N5O4
Molecular Weight619.64 g/mol
Exact Mass619.24
IUPAC Name2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N[C@H](C)c2ccc(C)cc2)c1
InChIInChI=1S/C33H32F3N5O4/c1-19-6-8-21(9-7-19)20(2)37-30(42)26-18-24(45-5)14-15-27(26)41-28-25(29(38-41)33(34,35)36)16-17-40(32(28)44)23-12-10-22(11-13-23)31(43)39(3)4/h6-15,18,20H,16-17H2,1-5H3,(H,37,42)/t20-/m1/s1
InChIKeyJZQXQDQUHYDXSH-HXUWFJFHSA-N
XLogP5.60
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide (CID 58630064) is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N[C@H](C)c2ccc(C)cc2)c1.
What is the InChIKey of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide?
The InChIKey is JZQXQDQUHYDXSH-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H32F3N5O4/c1-19-6-8-21(9-7-19)20(2)37-30(42)26-18-24(45-5)14-15-27(26)41-28-25(29(38-41)33(34,35)36)16-17-40(32(28)44)23-12-10-22(11-13-23)31(43)39(3)4/h6-15,18,20H,16-17H2,1-5H3,(H,37,42)/t20-/m1/s1.
What are the key properties of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide?
2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide has a molecular weight of 619.64 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 58630064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).