2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile

C24H6F6N6 — CID 130217701

IUPAC2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile
SMILESN#CC(=C1C(=C(C#N)c2cc(F)nc(F)c2)C1=C(C#N)c1cc(F)nc(F)c1)c1cc(F)nc(F)c1
InChIInChI=1S/C24H6F6N6/c25-16-1-10(2-17(26)34-16)13(7-31)22-23(14(8-32)11-3-18(27)35-19(28)4-11)24(22)15(9-33)12-5-20(29)36-21(30)6-12/h1-6H/b22-13-,23-14-,24-15-
InChIKeyBUZVUGWVPNSBCT-ONXRSSMYSA-N
MW492.34 g/mol
LogP4.95
Rot. Bonds3

About 2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile

2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile (PubChem CID 130217701) has the molecular formula C24H6F6N6 and a molecular weight of 492.34 g/mol. Its IUPAC name is 2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile
PubChem CID130217701
Molecular FormulaC24H6F6N6
Molecular Weight492.34 g/mol
Exact Mass492.06
IUPAC Name2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile
SMILESN#CC(=C1C(=C(C#N)c2cc(F)nc(F)c2)C1=C(C#N)c1cc(F)nc(F)c1)c1cc(F)nc(F)c1
InChIInChI=1S/C24H6F6N6/c25-16-1-10(2-17(26)34-16)13(7-31)22-23(14(8-32)11-3-18(27)35-19(28)4-11)24(22)15(9-33)12-5-20(29)36-21(30)6-12/h1-6H/b22-13-,23-14-,24-15-
InChIKeyBUZVUGWVPNSBCT-ONXRSSMYSA-N
XLogP4.95
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile?
The IUPAC name of 2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile (CID 130217701) is 2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile?
The canonical SMILES for 2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile is N#CC(=C1C(=C(C#N)c2cc(F)nc(F)c2)C1=C(C#N)c1cc(F)nc(F)c1)c1cc(F)nc(F)c1.
What is the InChIKey of 2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile?
The InChIKey is BUZVUGWVPNSBCT-ONXRSSMYSA-N. The full InChI is InChI=1S/C24H6F6N6/c25-16-1-10(2-17(26)34-16)13(7-31)22-23(14(8-32)11-3-18(27)35-19(28)4-11)24(22)15(9-33)12-5-20(29)36-21(30)6-12/h1-6H/b22-13-,23-14-,24-15-.
What are the key properties of 2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile?
2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile has a molecular weight of 492.34 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[cyano-(2,6-difluoro-4-pyridinyl)methylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile is sourced from PubChem (CID 130217701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).