(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(4-cyanopyrazol-1-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide

C27H17ClF2N6O3 — CID 176619585

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

(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(4-cyanopyrazol-1-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide (PubChem CID 176619585) has the molecular formula C27H17ClF2N6O3 and a molecular weight of 546.92 g/mol. Its IUPAC name is (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(4-cyanopyrazol-1-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(4-cyanopyrazol-1-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
• PubChem CID: 176619585
• Molecular Formula: C27H17ClF2N6O3
• Molecular Weight: 546.92 g/mol
• Exact Mass: 546.10
• IUPAC Name: (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(4-cyanopyrazol-1-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
• SMILES: N#Cc1cnn(-c2cc(NC(=O)N3C[C@H](O)c4cc(F)ccc43)c3c(c2)C(=O)N[C@@H]3c2cc(F)ccc2Cl)c1
• InChI: InChI=1S/C27H17ClF2N6O3/c28-20-3-1-14(29)5-17(20)25-24-19(26(38)34-25)7-16(36-11-13(9-31)10-32-36)8-21(24)33-27(39)35-12-23(37)18-6-15(30)2-4-22(18)35/h1-8,10-11,23,25,37H,12H2,(H,33,39)(H,34,38)/t23-,25+/m0/s1
• InChIKey: WLNZMFCOKRWMHD-UKILVPOCSA-N
• XLogP: 4.59
• TPSA: 123.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.92
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(4-cyanopyrazol-1-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide (CID 176619585) is (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(4-cyanopyrazol-1-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide.

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

The canonical SMILES for (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(4-cyanopyrazol-1-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide is N#Cc1cnn(-c2cc(NC(=O)N3C[C@H](O)c4cc(F)ccc43)c3c(c2)C(=O)N[C@@H]3c2cc(F)ccc2Cl)c1.

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

The InChIKey is WLNZMFCOKRWMHD-UKILVPOCSA-N. The full InChI is InChI=1S/C27H17ClF2N6O3/c28-20-3-1-14(29)5-17(20)25-24-19(26(38)34-25)7-16(36-11-13(9-31)10-32-36)8-21(24)33-27(39)35-12-23(37)18-6-15(30)2-4-22(18)35/h1-8,10-11,23,25,37H,12H2,(H,33,39)(H,34,38)/t23-,25+/m0/s1.

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

(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(4-cyanopyrazol-1-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide has a molecular weight of 546.92 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(4-cyanopyrazol-1-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 176619585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).