1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine

C35H36F3N5O2 — CID 159463395

IUPAC1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine
SMILESCc1cc(-c2cccc(-c3cccc(-c4cccc(C(C=C(N)C(F)(F)F)=NC5CCCCO5)c4)c3)n2)n(C2CCCCO2)n1
InChIInChI=1S/C35H36F3N5O2/c1-23-19-31(43(42-23)34-16-3-5-18-45-34)29-14-8-13-28(40-29)26-11-6-9-24(20-26)25-10-7-12-27(21-25)30(22-32(39)35(36,37)38)41-33-15-2-4-17-44-33/h6-14,19-22,33-34H,2-5,15-18,39H2,1H3
InChIKeyUIYFXLSIFZMEKJ-UHFFFAOYSA-N
MW615.70 g/mol
LogP8.01
Rot. Bonds7

About 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine

1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine (PubChem CID 159463395) has the molecular formula C35H36F3N5O2 and a molecular weight of 615.70 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine
PubChem CID159463395
Molecular FormulaC35H36F3N5O2
Molecular Weight615.70 g/mol
Exact Mass615.28
IUPAC Name1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine
SMILESCc1cc(-c2cccc(-c3cccc(-c4cccc(C(C=C(N)C(F)(F)F)=NC5CCCCO5)c4)c3)n2)n(C2CCCCO2)n1
InChIInChI=1S/C35H36F3N5O2/c1-23-19-31(43(42-23)34-16-3-5-18-45-34)29-14-8-13-28(40-29)26-11-6-9-24(20-26)25-10-7-12-27(21-25)30(22-32(39)35(36,37)38)41-33-15-2-4-17-44-33/h6-14,19-22,33-34H,2-5,15-18,39H2,1H3
InChIKeyUIYFXLSIFZMEKJ-UHFFFAOYSA-N
XLogP8.01
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine (CID 159463395) is 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine is Cc1cc(-c2cccc(-c3cccc(-c4cccc(C(C=C(N)C(F)(F)F)=NC5CCCCO5)c4)c3)n2)n(C2CCCCO2)n1.
What is the InChIKey of 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
The InChIKey is UIYFXLSIFZMEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O2/c1-23-19-31(43(42-23)34-16-3-5-18-45-34)29-14-8-13-28(40-29)26-11-6-9-24(20-26)25-10-7-12-27(21-25)30(22-32(39)35(36,37)38)41-33-15-2-4-17-44-33/h6-14,19-22,33-34H,2-5,15-18,39H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine has a molecular weight of 615.70 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[3-[3-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]phenyl]-4-(oxan-2-ylimino)but-2-en-2-amine is sourced from PubChem (CID 159463395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).