1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile

C27H20ClF3N6O — CID 130204857

About 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile

1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204857) has the molecular formula C27H20ClF3N6O and a molecular weight of 536.95 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile
• PubChem CID: 130204857
• Molecular Formula: C27H20ClF3N6O
• Molecular Weight: 536.95 g/mol
• Exact Mass: 536.13
• IUPAC Name: 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile
• SMILES: N#Cc1cc(-c2ccnc(Nc3cnn(CC(F)(F)F)c3)c2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2
• InChI: InChI=1S/C27H20ClF3N6O/c28-23-4-2-1-3-18(23)12-25(38)37-8-6-19-9-20(10-21(13-32)26(19)37)17-5-7-33-24(11-17)35-22-14-34-36(15-22)16-27(29,30)31/h1-5,7,9-11,14-15H,6,8,12,16H2,(H,33,35)
• InChIKey: WNXUYEJHQGWLTE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.95
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile?

The IUPAC name of 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile (CID 130204857) is 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile.

What is the SMILES notation for 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile?

The canonical SMILES for 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CC(F)(F)F)c3)c2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2.

What is the InChIKey of 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile?

The InChIKey is WNXUYEJHQGWLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N6O/c28-23-4-2-1-3-18(23)12-25(38)37-8-6-19-9-20(10-21(13-32)26(19)37)17-5-7-33-24(11-17)35-22-14-34-36(15-22)16-27(29,30)31/h1-5,7,9-11,14-15H,6,8,12,16H2,(H,33,35).

What are the key properties of 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile?

1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 536.95 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).