(Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide

C23H22F3N5O — CID 139435435

IUPAC(Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide
SMILESC=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cnc(N(C)C)c(C#N)c2)c1)C(F)(F)F
InChIInChI=1S/C23H22F3N5O/c1-6-15(10-20(28-3)23(24,25)26)22(32)30-18-8-7-14(2)19(11-18)17-9-16(12-27)21(29-13-17)31(4)5/h6-11,13H,3H2,1-2,4-5H3,(H,30,32)/b15-6+,20-10-
InChIKeyDOJPMRJQTLKFLN-URVJRWLZSA-N
MW441.46 g/mol
LogP5.03
Rot. Bonds6

About (Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide

(Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide (PubChem CID 139435435) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is (Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide.

Molecular Properties

Compound Name(Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide
PubChem CID139435435
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide
SMILESC=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cnc(N(C)C)c(C#N)c2)c1)C(F)(F)F
InChIInChI=1S/C23H22F3N5O/c1-6-15(10-20(28-3)23(24,25)26)22(32)30-18-8-7-14(2)19(11-18)17-9-16(12-27)21(29-13-17)31(4)5/h6-11,13H,3H2,1-2,4-5H3,(H,30,32)/b15-6+,20-10-
InChIKeyDOJPMRJQTLKFLN-URVJRWLZSA-N
XLogP5.03
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide?
The IUPAC name of (Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide (CID 139435435) is (Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide.
What is the SMILES notation for (Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide?
The canonical SMILES for (Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide is C=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cnc(N(C)C)c(C#N)c2)c1)C(F)(F)F.
What is the InChIKey of (Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide?
The InChIKey is DOJPMRJQTLKFLN-URVJRWLZSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-6-15(10-20(28-3)23(24,25)26)22(32)30-18-8-7-14(2)19(11-18)17-9-16(12-27)21(29-13-17)31(4)5/h6-11,13H,3H2,1-2,4-5H3,(H,30,32)/b15-6+,20-10-.
What are the key properties of (Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide?
(Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide has a molecular weight of 441.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide is sourced from PubChem (CID 139435435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).