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

C26H19ClF3N7O — CID 130204846

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

1-[2-(2-chloro-3-pyridinyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204846) has the molecular formula C26H19ClF3N7O and a molecular weight of 537.93 g/mol. Its IUPAC name is 1-[2-(2-chloro-3-pyridinyl)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-chloro-3-pyridinyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile
• PubChem CID: 130204846
• Molecular Formula: C26H19ClF3N7O
• Molecular Weight: 537.93 g/mol
• Exact Mass: 537.13
• IUPAC Name: 1-[2-(2-chloro-3-pyridinyl)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)Cc1cccnc1Cl)CC2
• InChI: InChI=1S/C26H19ClF3N7O/c27-25-18(2-1-5-33-25)11-23(38)37-7-4-17-8-19(9-20(12-31)24(17)37)16-3-6-32-22(10-16)35-21-13-34-36(14-21)15-26(28,29)30/h1-3,5-6,8-10,13-14H,4,7,11,15H2,(H,32,35)
• InChIKey: GIVLIDXXZVNXDF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 99.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.93
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-3-pyridinyl)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-chloro-3-pyridinyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile (CID 130204846) is 1-[2-(2-chloro-3-pyridinyl)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-chloro-3-pyridinyl)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-chloro-3-pyridinyl)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)Cc1cccnc1Cl)CC2.

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

The InChIKey is GIVLIDXXZVNXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N7O/c27-25-18(2-1-5-33-25)11-23(38)37-7-4-17-8-19(9-20(12-31)24(17)37)16-3-6-32-22(10-16)35-21-13-34-36(14-21)15-26(28,29)30/h1-3,5-6,8-10,13-14H,4,7,11,15H2,(H,32,35).

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

1-[2-(2-chloro-3-pyridinyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 537.93 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloro-3-pyridinyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).