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

C25H14ClF5N4O3 — CID 176619362

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

(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (PubChem CID 176619362) has the molecular formula C25H14ClF5N4O3 and a molecular weight of 548.86 g/mol. Its IUPAC name is (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• PubChem CID: 176619362
• Molecular Formula: C25H14ClF5N4O3
• Molecular Weight: 548.86 g/mol
• Exact Mass: 548.07
• IUPAC Name: (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• SMILES: N#Cc1cc(NC(=O)N2C[C@@](O)(C(F)(F)F)c3cc(F)ccc32)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
• InChI: InChI=1S/C25H14ClF5N4O3/c26-17-3-1-12(27)7-14(17)21-20-15(22(36)34-21)5-11(9-32)6-18(20)33-23(37)35-10-24(38,25(29,30)31)16-8-13(28)2-4-19(16)35/h1-8,21,38H,10H2,(H,33,37)(H,34,36)/t21-,24+/m1/s1
• InChIKey: FAIACFKMHRRWBZ-QPPBQGQZSA-N
• XLogP: 5.12
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.86
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (CID 176619362) is (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

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

The canonical SMILES for (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is N#Cc1cc(NC(=O)N2C[C@@](O)(C(F)(F)F)c3cc(F)ccc32)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl.

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

The InChIKey is FAIACFKMHRRWBZ-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H14ClF5N4O3/c26-17-3-1-12(27)7-14(17)21-20-15(22(36)34-21)5-11(9-32)6-18(20)33-23(37)35-10-24(38,25(29,30)31)16-8-13(28)2-4-19(16)35/h1-8,21,38H,10H2,(H,33,37)(H,34,36)/t21-,24+/m1/s1.

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

(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide has a molecular weight of 548.86 g/mol, XLogP of 5.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is sourced from PubChem (CID 176619362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).