N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

C27H16ClF5N4O4 — CID 170750314

About N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (PubChem CID 170750314) has the molecular formula C27H16ClF5N4O4 and a molecular weight of 590.89 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• PubChem CID: 170750314
• Molecular Formula: C27H16ClF5N4O4
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.08
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• SMILES: O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CC(O)(C(F)(F)F)c4cc(F)ccc43)cc3[nH]c(=O)ccc3c21
• InChI: InChI=1S/C27H16ClF5N4O4/c28-16-4-1-11(29)7-14(16)23-22-18(9-17-13(3-6-20(38)34-17)21(22)24(39)36-23)35-25(40)37-10-26(41,27(31,32)33)15-8-12(30)2-5-19(15)37/h1-9,23,41H,10H2,(H,34,38)(H,35,40)(H,36,39)
• InChIKey: ZPAISJNCPYSOKH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 114.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (CID 170750314) is N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CC(O)(C(F)(F)F)c4cc(F)ccc43)cc3[nH]c(=O)ccc3c21.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The InChIKey is ZPAISJNCPYSOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF5N4O4/c28-16-4-1-11(29)7-14(16)23-22-18(9-17-13(3-6-20(38)34-17)21(22)24(39)36-23)35-25(40)37-10-26(41,27(31,32)33)15-8-12(30)2-5-19(15)37/h1-9,23,41H,10H2,(H,34,38)(H,35,40)(H,36,39).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide has a molecular weight of 590.89 g/mol, XLogP of 5.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is sourced from PubChem (CID 170750314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).