(E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide

C32H35F4N5O — CID 170267645

IUPAC(E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide
SMILESC/C=c1/c(F)n[nH]/c1=C/C=C/C(=C(\CC(F)(F)F)c1ccccc1)c1ccc(CCCNC/C=C/C(=O)N(C)C)nc1
InChIInChI=1S/C32H35F4N5O/c1-4-26-29(39-40-31(26)33)15-8-14-27(28(21-32(34,35)36)23-11-6-5-7-12-23)24-17-18-25(38-22-24)13-9-19-37-20-10-16-30(42)41(2)3/h4-8,10-12,14-18,22,37,39H,9,13,19-21H2,1-3H3/b14-8+,16-10+,26-4+,28-27-,29-15+
InChIKeyVRLFOURJBHBIEB-CZVOCTQYSA-N
MW581.66 g/mol
LogP4.81
Rot. Bonds12

About (E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide

(E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide (PubChem CID 170267645) has the molecular formula C32H35F4N5O and a molecular weight of 581.66 g/mol. Its IUPAC name is (E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide
PubChem CID170267645
Molecular FormulaC32H35F4N5O
Molecular Weight581.66 g/mol
Exact Mass581.28
IUPAC Name(E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide
SMILESC/C=c1/c(F)n[nH]/c1=C/C=C/C(=C(\CC(F)(F)F)c1ccccc1)c1ccc(CCCNC/C=C/C(=O)N(C)C)nc1
InChIInChI=1S/C32H35F4N5O/c1-4-26-29(39-40-31(26)33)15-8-14-27(28(21-32(34,35)36)23-11-6-5-7-12-23)24-17-18-25(38-22-24)13-9-19-37-20-10-16-30(42)41(2)3/h4-8,10-12,14-18,22,37,39H,9,13,19-21H2,1-3H3/b14-8+,16-10+,26-4+,28-27-,29-15+
InChIKeyVRLFOURJBHBIEB-CZVOCTQYSA-N
XLogP4.81
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide?
The IUPAC name of (E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide (CID 170267645) is (E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide.
What is the SMILES notation for (E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide?
The canonical SMILES for (E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide is C/C=c1/c(F)n[nH]/c1=C/C=C/C(=C(\CC(F)(F)F)c1ccccc1)c1ccc(CCCNC/C=C/C(=O)N(C)C)nc1.
What is the InChIKey of (E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide?
The InChIKey is VRLFOURJBHBIEB-CZVOCTQYSA-N. The full InChI is InChI=1S/C32H35F4N5O/c1-4-26-29(39-40-31(26)33)15-8-14-27(28(21-32(34,35)36)23-11-6-5-7-12-23)24-17-18-25(38-22-24)13-9-19-37-20-10-16-30(42)41(2)3/h4-8,10-12,14-18,22,37,39H,9,13,19-21H2,1-3H3/b14-8+,16-10+,26-4+,28-27-,29-15+.
What are the key properties of (E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide?
(E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide has a molecular weight of 581.66 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 170267645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).