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

C34H35F3N6O2 — CID 158495962

IUPAC1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine
SMILESCc1cc(-c2cccc(-c3ccccc3-c3cccc(C(C=C(N)C(F)(F)F)=NC4CCCCO4)n3)n2)n(C2CCCCO2)n1
InChIInChI=1S/C34H35F3N6O2/c1-22-20-30(43(42-22)33-17-5-7-19-45-33)28-15-9-13-26(40-28)24-11-3-2-10-23(24)25-12-8-14-27(39-25)29(21-31(38)34(35,36)37)41-32-16-4-6-18-44-32/h2-3,8-15,20-21,32-33H,4-7,16-19,38H2,1H3
InChIKeyNBGNDXNNPOVFSW-UHFFFAOYSA-N
MW616.69 g/mol
LogP7.40
Rot. Bonds7

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

1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine (PubChem CID 158495962) has the molecular formula C34H35F3N6O2 and a molecular weight of 616.69 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine
PubChem CID158495962
Molecular FormulaC34H35F3N6O2
Molecular Weight616.69 g/mol
Exact Mass616.28
IUPAC Name1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine
SMILESCc1cc(-c2cccc(-c3ccccc3-c3cccc(C(C=C(N)C(F)(F)F)=NC4CCCCO4)n3)n2)n(C2CCCCO2)n1
InChIInChI=1S/C34H35F3N6O2/c1-22-20-30(43(42-22)33-17-5-7-19-45-33)28-15-9-13-26(40-28)24-11-3-2-10-23(24)25-12-8-14-27(39-25)29(21-31(38)34(35,36)37)41-32-16-4-6-18-44-32/h2-3,8-15,20-21,32-33H,4-7,16-19,38H2,1H3
InChIKeyNBGNDXNNPOVFSW-UHFFFAOYSA-N
XLogP7.40
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-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-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine (CID 158495962) is 1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine is Cc1cc(-c2cccc(-c3ccccc3-c3cccc(C(C=C(N)C(F)(F)F)=NC4CCCCO4)n3)n2)n(C2CCCCO2)n1.
What is the InChIKey of 1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
The InChIKey is NBGNDXNNPOVFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O2/c1-22-20-30(43(42-22)33-17-5-7-19-45-33)28-15-9-13-26(40-28)24-11-3-2-10-23(24)25-12-8-14-27(39-25)29(21-31(38)34(35,36)37)41-32-16-4-6-18-44-32/h2-3,8-15,20-21,32-33H,4-7,16-19,38H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine has a molecular weight of 616.69 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine is sourced from PubChem (CID 158495962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).