(3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

C23H13Cl2F5N4O3 — CID 176619893

About (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

(3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (PubChem CID 176619893) has the molecular formula C23H13Cl2F5N4O3 and a molecular weight of 559.28 g/mol. Its IUPAC name is (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• PubChem CID: 176619893
• Molecular Formula: C23H13Cl2F5N4O3
• Molecular Weight: 559.28 g/mol
• Exact Mass: 558.03
• IUPAC Name: (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• SMILES: O=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@](O)(C(F)(F)F)c4cc(F)ccc43)cc(Cl)nc21
• InChI: InChI=1S/C23H13Cl2F5N4O3/c24-13-3-1-9(26)5-11(13)18-17-14(7-16(25)32-19(17)20(35)33-18)31-21(36)34-8-22(37,23(28,29)30)12-6-10(27)2-4-15(12)34/h1-7,18,37H,8H2,(H,33,35)(H,31,32,36)/t18-,22+/m0/s1
• InChIKey: BQZUKOHGIZZFDB-PGRDOPGGSA-N
• XLogP: 5.30
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.28
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The IUPAC name of (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (CID 176619893) is (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

What is the SMILES notation for (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The canonical SMILES for (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is O=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@](O)(C(F)(F)F)c4cc(F)ccc43)cc(Cl)nc21.

What is the InChIKey of (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The InChIKey is BQZUKOHGIZZFDB-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H13Cl2F5N4O3/c24-13-3-1-9(26)5-11(13)18-17-14(7-16(25)32-19(17)20(35)33-18)31-21(36)34-8-22(37,23(28,29)30)12-6-10(27)2-4-15(12)34/h1-7,18,37H,8H2,(H,33,35)(H,31,32,36)/t18-,22+/m0/s1.

What are the key properties of (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

(3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide has a molecular weight of 559.28 g/mol, XLogP of 5.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is sourced from PubChem (CID 176619893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).