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

C31H26ClF5N6O3 — CID 176619929

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

(3S)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (PubChem CID 176619929) has the molecular formula C31H26ClF5N6O3 and a molecular weight of 661.03 g/mol. Its IUPAC name is (3S)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• PubChem CID: 176619929
• Molecular Formula: C31H26ClF5N6O3
• Molecular Weight: 661.03 g/mol
• Exact Mass: 660.17
• IUPAC Name: (3S)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• SMILES: CC(C)(CN)n1cc(-c2cc(NC(=O)N3C[C@](O)(C(F)(F)F)c4cc(F)ccc43)c3c(c2)C(=O)N[C@@H]3c2cc(F)ccc2Cl)cn1
• InChI: InChI=1S/C31H26ClF5N6O3/c1-29(2,13-38)43-12-16(11-39-43)15-7-20-25(26(41-27(20)44)19-9-17(33)3-5-22(19)32)23(8-15)40-28(45)42-14-30(46,31(35,36)37)21-10-18(34)4-6-24(21)42/h3-12,26,46H,13-14,38H2,1-2H3,(H,40,45)(H,41,44)/t26-,30-/m1/s1
• InChIKey: BDTWFYFMKVACGF-PDDLMNHVSA-N
• XLogP: 5.81
• TPSA: 125.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.03
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (CID 176619929) is (3S)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

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

The canonical SMILES for (3S)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is CC(C)(CN)n1cc(-c2cc(NC(=O)N3C[C@](O)(C(F)(F)F)c4cc(F)ccc43)c3c(c2)C(=O)N[C@@H]3c2cc(F)ccc2Cl)cn1.

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

The InChIKey is BDTWFYFMKVACGF-PDDLMNHVSA-N. The full InChI is InChI=1S/C31H26ClF5N6O3/c1-29(2,13-38)43-12-16(11-39-43)15-7-20-25(26(41-27(20)44)19-9-17(33)3-5-22(19)32)23(8-15)40-28(45)42-14-30(46,31(35,36)37)21-10-18(34)4-6-24(21)42/h3-12,26,46H,13-14,38H2,1-2H3,(H,40,45)(H,41,44)/t26-,30-/m1/s1.

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

(3S)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide has a molecular weight of 661.03 g/mol, XLogP of 5.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is sourced from PubChem (CID 176619929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).