2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile

C26H23F5N4O2 — CID 144991329

About 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile

2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile (PubChem CID 144991329) has the molecular formula C26H23F5N4O2 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile
• PubChem CID: 144991329
• Molecular Formula: C26H23F5N4O2
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile
• SMILES: COc1ncc(CCC2C(c3ccc(C#N)c(F)c3)=NC(C(=O)N3CCCCC3)=C2C(F)(F)F)cc1F
• InChI: InChI=1S/C26H23F5N4O2/c1-37-24-20(28)11-15(14-33-24)5-8-18-21(26(29,30)31)23(25(36)35-9-3-2-4-10-35)34-22(18)16-6-7-17(13-32)19(27)12-16/h6-7,11-12,14,18H,2-5,8-10H2,1H3
• InChIKey: NZIVKDPSKFXRRT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 78.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?

The IUPAC name of 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile (CID 144991329) is 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile is COc1ncc(CCC2C(c3ccc(C#N)c(F)c3)=NC(C(=O)N3CCCCC3)=C2C(F)(F)F)cc1F.

What is the InChIKey of 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?

The InChIKey is NZIVKDPSKFXRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N4O2/c1-37-24-20(28)11-15(14-33-24)5-8-18-21(26(29,30)31)23(25(36)35-9-3-2-4-10-35)34-22(18)16-6-7-17(13-32)19(27)12-16/h6-7,11-12,14,18H,2-5,8-10H2,1H3.

What are the key properties of 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?

2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile has a molecular weight of 518.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile is sourced from PubChem (CID 144991329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).