(2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide

C21H19F5N4O — CID 134377448

IUPAC(2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide
SMILESC/C(F)=C(F)\C=C/C=C(\C)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1
InChIInChI=1S/C21H19F5N4O/c1-12(4-3-5-16(23)13(2)22)20(31)28-15-8-9-19(27-11-15)30-17(14-6-7-14)10-18(29-30)21(24,25)26/h3-5,8-11,14H,6-7H2,1-2H3,(H,28,31)/b5-3-,12-4+,16-13-
InChIKeyUYKGYSASCSGFQB-FQKBSBLUSA-N
MW438.40 g/mol
LogP5.78
Rot. Bonds6

About (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide

(2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide (PubChem CID 134377448) has the molecular formula C21H19F5N4O and a molecular weight of 438.40 g/mol. Its IUPAC name is (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide
PubChem CID134377448
Molecular FormulaC21H19F5N4O
Molecular Weight438.40 g/mol
Exact Mass438.15
IUPAC Name(2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide
SMILESC/C(F)=C(F)\C=C/C=C(\C)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1
InChIInChI=1S/C21H19F5N4O/c1-12(4-3-5-16(23)13(2)22)20(31)28-15-8-9-19(27-11-15)30-17(14-6-7-14)10-18(29-30)21(24,25)26/h3-5,8-11,14H,6-7H2,1-2H3,(H,28,31)/b5-3-,12-4+,16-13-
InChIKeyUYKGYSASCSGFQB-FQKBSBLUSA-N
XLogP5.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide?
The IUPAC name of (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide (CID 134377448) is (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide is C/C(F)=C(F)\C=C/C=C(\C)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1.
What is the InChIKey of (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide?
The InChIKey is UYKGYSASCSGFQB-FQKBSBLUSA-N. The full InChI is InChI=1S/C21H19F5N4O/c1-12(4-3-5-16(23)13(2)22)20(31)28-15-8-9-19(27-11-15)30-17(14-6-7-14)10-18(29-30)21(24,25)26/h3-5,8-11,14H,6-7H2,1-2H3,(H,28,31)/b5-3-,12-4+,16-13-.
What are the key properties of (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide?
(2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide has a molecular weight of 438.40 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-N-[6-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-6,7-difluoro-2-methylocta-2,4,6-trienamide is sourced from PubChem (CID 134377448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).