2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile

C26H26F2N4O2 — CID 166611545

About 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile

2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile (PubChem CID 166611545) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile
• PubChem CID: 166611545
• Molecular Formula: C26H26F2N4O2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.20
• IUPAC Name: 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile
• SMILES: COc1ccc(-c2cn(CC(=O)N3CCCC[C@@H](C)C3)nc2-c2ccc(C#N)c(F)c2)cc1F
• InChI: InChI=1S/C26H26F2N4O2/c1-17-5-3-4-10-31(14-17)25(33)16-32-15-21(18-8-9-24(34-2)23(28)11-18)26(30-32)19-6-7-20(13-29)22(27)12-19/h6-9,11-12,15,17H,3-5,10,14,16H2,1-2H3/t17-/m1/s1
• InChIKey: RXRCVBGIBHSHRR-QGZVFWFLSA-N
• XLogP: 5.02
• TPSA: 71.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile?

The IUPAC name of 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile (CID 166611545) is 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile is COc1ccc(-c2cn(CC(=O)N3CCCC[C@@H](C)C3)nc2-c2ccc(C#N)c(F)c2)cc1F.

What is the InChIKey of 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile?

The InChIKey is RXRCVBGIBHSHRR-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-17-5-3-4-10-31(14-17)25(33)16-32-15-21(18-8-9-24(34-2)23(28)11-18)26(30-32)19-6-7-20(13-29)22(27)12-19/h6-9,11-12,15,17H,3-5,10,14,16H2,1-2H3/t17-/m1/s1.

What are the key properties of 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile?

2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile has a molecular weight of 464.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-[2-[(3R)-3-methylazepan-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 166611545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).