2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile

C37H35FN8O3 — CID 177170902

About 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile

2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 177170902) has the molecular formula C37H35FN8O3 and a molecular weight of 658.74 g/mol. Its IUPAC name is 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile
• PubChem CID: 177170902
• Molecular Formula: C37H35FN8O3
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.28
• IUPAC Name: 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile
• SMILES: COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccccc4C#N)CC3)cc12
• InChI: InChI=1S/C37H35FN8O3/c1-49-33-11-5-3-9-27(33)29-21-28(26-8-6-14-45(24-26)34(47)12-15-46-16-13-40-42-46)35(38)36-30(29)22-31(41-36)37(48)44-19-17-43(18-20-44)32-10-4-2-7-25(32)23-39/h2-5,7-11,13,16,21-22,41H,6,12,14-15,17-20,24H2,1H3
• InChIKey: ZERFCJULKHDAHT-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 123.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile (CID 177170902) is 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccccc4C#N)CC3)cc12.

What is the InChIKey of 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile?

The InChIKey is ZERFCJULKHDAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN8O3/c1-49-33-11-5-3-9-27(33)29-21-28(26-8-6-14-45(24-26)34(47)12-15-46-16-13-40-42-46)35(38)36-30(29)22-31(41-36)37(48)44-19-17-43(18-20-44)32-10-4-2-7-25(32)23-39/h2-5,7-11,13,16,21-22,41H,6,12,14-15,17-20,24H2,1H3.

What are the key properties of 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile?

2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 658.74 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 177170902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).