6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile

C27H16ClF3N4 — CID 160819595

About 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile

6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile (PubChem CID 160819595) has the molecular formula C27H16ClF3N4 and a molecular weight of 488.90 g/mol. Its IUPAC name is 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile
• PubChem CID: 160819595
• Molecular Formula: C27H16ClF3N4
• Molecular Weight: 488.90 g/mol
• Exact Mass: 488.10
• IUPAC Name: 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile
• SMILES: [C-]#[N+]c1c(F)ccc(-c2cccc(C(C)(C)c3cccc(-c4ccc(Cl)c(C#N)c4F)n3)n2)c1F
• InChI: InChI=1S/C27H16ClF3N4/c1-27(2,22-8-4-6-20(34-22)15-10-12-18(28)17(14-32)24(15)30)23-9-5-7-21(35-23)16-11-13-19(29)26(33-3)25(16)31/h4-13H,1-2H3
• InChIKey: YGRNTLDEQYZJHD-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.90
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile?

The IUPAC name of 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile (CID 160819595) is 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile.

What is the SMILES notation for 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile?

The canonical SMILES for 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile is [C-]#[N+]c1c(F)ccc(-c2cccc(C(C)(C)c3cccc(-c4ccc(Cl)c(C#N)c4F)n3)n2)c1F.

What is the InChIKey of 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile?

The InChIKey is YGRNTLDEQYZJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF3N4/c1-27(2,22-8-4-6-20(34-22)15-10-12-18(28)17(14-32)24(15)30)23-9-5-7-21(35-23)16-11-13-19(29)26(33-3)25(16)31/h4-13H,1-2H3.

What are the key properties of 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile?

6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 488.90 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 160819595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).