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

C32H27F6N5O5 — CID 58630066

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

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 58630066) has the molecular formula C32H27F6N5O5 and a molecular weight of 675.59 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-[[3-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
• PubChem CID: 58630066
• Molecular Formula: C32H27F6N5O5
• Molecular Weight: 675.59 g/mol
• Exact Mass: 675.19
• IUPAC Name: 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NCc2cccc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C32H27F6N5O5/c1-41(2)29(45)19-7-9-20(10-8-19)42-14-13-23-26(30(42)46)43(40-27(23)31(33,34)35)25-12-11-21(47-3)16-24(25)28(44)39-17-18-5-4-6-22(15-18)48-32(36,37)38/h4-12,15-16H,13-14,17H2,1-3H3,(H,39,44)
• InChIKey: BMEYWILGGXPNGJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[3-(trifluoromethoxy)phenyl]methyl]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-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (CID 58630066) is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]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-[[3-(trifluoromethoxy)phenyl]methyl]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-[[3-(trifluoromethoxy)phenyl]methyl]benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NCc2cccc(OC(F)(F)F)c2)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-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

The InChIKey is BMEYWILGGXPNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6N5O5/c1-41(2)29(45)19-7-9-20(10-8-19)42-14-13-23-26(30(42)46)43(40-27(23)31(33,34)35)25-12-11-21(47-3)16-24(25)28(44)39-17-18-5-4-6-22(15-18)48-32(36,37)38/h4-12,15-16H,13-14,17H2,1-3H3,(H,39,44).

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-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 675.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[3-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 58630066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).