4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile

C28H27F2N5O — CID 166907848

About 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile

4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile (PubChem CID 166907848) has the molecular formula C28H27F2N5O and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile
• PubChem CID: 166907848
• Molecular Formula: C28H27F2N5O
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.22
• IUPAC Name: 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile
• SMILES: Cc1c2cc(CCC3C(c4ccc(C#N)c(F)c4)=NC(C(=O)N4CCCCC4)=C3F)ccc2nn1C
• InChI: InChI=1S/C28H27F2N5O/c1-17-22-14-18(7-11-24(22)33-34(17)2)6-10-21-25(30)27(28(36)35-12-4-3-5-13-35)32-26(21)19-8-9-20(16-31)23(29)15-19/h7-9,11,14-15,21H,3-6,10,12-13H2,1-2H3
• InChIKey: YMCVTOWCLFRHDO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 74.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile (CID 166907848) is 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile is Cc1c2cc(CCC3C(c4ccc(C#N)c(F)c4)=NC(C(=O)N4CCCCC4)=C3F)ccc2nn1C.

What is the InChIKey of 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile?

The InChIKey is YMCVTOWCLFRHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O/c1-17-22-14-18(7-11-24(22)33-34(17)2)6-10-21-25(30)27(28(36)35-12-4-3-5-13-35)32-26(21)19-8-9-20(16-31)23(29)15-19/h7-9,11,14-15,21H,3-6,10,12-13H2,1-2H3.

What are the key properties of 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile?

4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile has a molecular weight of 487.55 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(2,3-dimethylindazol-5-yl)ethyl]-4-fluoro-5-(piperidine-1-carbonyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166907848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).