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

C27H16ClF3N4 — CID 160819595

IUPAC6-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
InChIInChI=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
InChIKeyYGRNTLDEQYZJHD-UHFFFAOYSA-N
MW488.90 g/mol
LogP7.63
Rot. Bonds4

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 Name6-chloro-3-[6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-fluorobenzonitrile
PubChem CID160819595
Molecular FormulaC27H16ClF3N4
Molecular Weight488.90 g/mol
Exact Mass488.10
IUPAC Name6-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
InChIInChI=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
InChIKeyYGRNTLDEQYZJHD-UHFFFAOYSA-N
XLogP7.63
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).