N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

C30H20ClF6N5O3 — CID 169097460

About N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (PubChem CID 169097460) has the molecular formula C30H20ClF6N5O3 and a molecular weight of 647.96 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• PubChem CID: 169097460
• Molecular Formula: C30H20ClF6N5O3
• Molecular Weight: 647.96 g/mol
• Exact Mass: 647.12
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• SMILES: Cn1cc(/C(F)=C/c2cc(NC(=O)N3CC(O)(C(F)(F)F)c4cc(F)ccc43)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
• InChI: InChI=1S/C30H20ClF6N5O3/c1-41-12-15(11-38-41)22(34)7-14-6-19-25(26(40-27(19)43)18-9-16(32)2-4-21(18)31)23(8-14)39-28(44)42-13-29(45,30(35,36)37)20-10-17(33)3-5-24(20)42/h2-12,26,45H,13H2,1H3,(H,39,44)(H,40,43)/b22-7-
• InChIKey: GNGSZYVIWQJXMJ-HOEBFWFUSA-N
• XLogP: 6.45
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.96
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (CID 169097460) is N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is Cn1cc(/C(F)=C/c2cc(NC(=O)N3CC(O)(C(F)(F)F)c4cc(F)ccc43)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The InChIKey is GNGSZYVIWQJXMJ-HOEBFWFUSA-N. The full InChI is InChI=1S/C30H20ClF6N5O3/c1-41-12-15(11-38-41)22(34)7-14-6-19-25(26(40-27(19)43)18-9-16(32)2-4-21(18)31)23(8-14)39-28(44)42-13-29(45,30(35,36)37)20-10-17(33)3-5-24(20)42/h2-12,26,45H,13H2,1H3,(H,39,44)(H,40,43)/b22-7-.

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide has a molecular weight of 647.96 g/mol, XLogP of 6.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is sourced from PubChem (CID 169097460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).