N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C34H23ClF6N4O3 — CID 171545149

About N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171545149) has the molecular formula C34H23ClF6N4O3 and a molecular weight of 685.02 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 171545149
• Molecular Formula: C34H23ClF6N4O3
• Molecular Weight: 685.02 g/mol
• Exact Mass: 684.14
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CNc1ncc(F)c2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc12)C(c1cc(F)ccc1Cl)N(Cc1ccc(OC)cc1)C3=O
• InChI: InChI=1S/C34H23ClF6N4O3/c1-42-31-23-13-26(44-32(46)17-9-18(34(39,40)41)11-20(37)10-17)28-29(27(23)25(38)14-43-31)33(47)45(15-16-3-6-21(48-2)7-4-16)30(28)22-12-19(36)5-8-24(22)35/h3-14,30H,15H2,1-2H3,(H,42,43)(H,44,46)
• InChIKey: QZZWMZDBLFSKIO-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.02
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171545149) is N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CNc1ncc(F)c2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc12)C(c1cc(F)ccc1Cl)N(Cc1ccc(OC)cc1)C3=O.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is QZZWMZDBLFSKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23ClF6N4O3/c1-42-31-23-13-26(44-32(46)17-9-18(34(39,40)41)11-20(37)10-17)28-29(27(23)25(38)14-43-31)33(47)45(15-16-3-6-21(48-2)7-4-16)30(28)22-12-19(36)5-8-24(22)35/h3-14,30H,15H2,1-2H3,(H,42,43)(H,44,46).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 685.02 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171545149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).