2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile

C28H6F14N6 — CID 174091113

IUPAC2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESCc1nc(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(C)nc(C(F)(F)F)c3F)C2=C(C#N)c2c(F)c(F)nc(C(F)(F)F)c2F)c1F
InChIInChI=1S/C28H6F14N6/c1-6-17(29)14(19(31)23(46-6)27(37,38)39)8(3-43)11-12(9(4-44)15-18(30)7(2)47-25(35)21(15)33)13(11)10(5-45)16-20(32)24(28(40,41)42)48-26(36)22(16)34/h1-2H3
InChIKeyZEHCVUUJOGYPCQ-UHFFFAOYSA-N
MW692.37 g/mol
LogP7.88
Rot. Bonds3

About 2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile

2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 174091113) has the molecular formula C28H6F14N6 and a molecular weight of 692.37 g/mol. Its IUPAC name is 2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID174091113
Molecular FormulaC28H6F14N6
Molecular Weight692.37 g/mol
Exact Mass692.04
IUPAC Name2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESCc1nc(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(C)nc(C(F)(F)F)c3F)C2=C(C#N)c2c(F)c(F)nc(C(F)(F)F)c2F)c1F
InChIInChI=1S/C28H6F14N6/c1-6-17(29)14(19(31)23(46-6)27(37,38)39)8(3-43)11-12(9(4-44)15-18(30)7(2)47-25(35)21(15)33)13(11)10(5-45)16-20(32)24(28(40,41)42)48-26(36)22(16)34/h1-2H3
InChIKeyZEHCVUUJOGYPCQ-UHFFFAOYSA-N
XLogP7.88
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.37
LogP ≤ 57.88
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-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 174091113) is 2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile is Cc1nc(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(C)nc(C(F)(F)F)c3F)C2=C(C#N)c2c(F)c(F)nc(C(F)(F)F)c2F)c1F.
What is the InChIKey of 2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is ZEHCVUUJOGYPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6F14N6/c1-6-17(29)14(19(31)23(46-6)27(37,38)39)8(3-43)11-12(9(4-44)15-18(30)7(2)47-25(35)21(15)33)13(11)10(5-45)16-20(32)24(28(40,41)42)48-26(36)22(16)34/h1-2H3.
What are the key properties of 2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile has a molecular weight of 692.37 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyano-(2,3,5-trifluoro-6-methyl-4-pyridinyl)methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2-methyl-6-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 174091113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).