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

C34H32F6N6O2 — CID 147400907

IUPAC1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine
SMILESNC(=CC(=NC1CCCCO1)c1cccc(-c2ccccc2-c2cccc(-c3cc(C(F)(F)F)nn3C3CCCCO3)n2)n1)C(F)(F)F
InChIInChI=1S/C34H32F6N6O2/c35-33(36,37)29(41)19-27(44-31-15-3-5-17-47-31)25-13-7-11-23(42-25)21-9-1-2-10-22(21)24-12-8-14-26(43-24)28-20-30(34(38,39)40)45-46(28)32-16-4-6-18-48-32/h1-2,7-14,19-20,31-32H,3-6,15-18,41H2
InChIKeyZOTYYPLBEOUDGP-UHFFFAOYSA-N
MW670.66 g/mol
LogP8.11
Rot. Bonds7

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

1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine (PubChem CID 147400907) has the molecular formula C34H32F6N6O2 and a molecular weight of 670.66 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine
PubChem CID147400907
Molecular FormulaC34H32F6N6O2
Molecular Weight670.66 g/mol
Exact Mass670.25
IUPAC Name1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine
SMILESNC(=CC(=NC1CCCCO1)c1cccc(-c2ccccc2-c2cccc(-c3cc(C(F)(F)F)nn3C3CCCCO3)n2)n1)C(F)(F)F
InChIInChI=1S/C34H32F6N6O2/c35-33(36,37)29(41)19-27(44-31-15-3-5-17-47-31)25-13-7-11-23(42-25)21-9-1-2-10-22(21)24-12-8-14-26(43-24)28-20-30(34(38,39)40)45-46(28)32-16-4-6-18-48-32/h1-2,7-14,19-20,31-32H,3-6,15-18,41H2
InChIKeyZOTYYPLBEOUDGP-UHFFFAOYSA-N
XLogP8.11
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.66
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine (CID 147400907) is 1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine is NC(=CC(=NC1CCCCO1)c1cccc(-c2ccccc2-c2cccc(-c3cc(C(F)(F)F)nn3C3CCCCO3)n2)n1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine?
The InChIKey is ZOTYYPLBEOUDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6N6O2/c35-33(36,37)29(41)19-27(44-31-15-3-5-17-47-31)25-13-7-11-23(42-25)21-9-1-2-10-22(21)24-12-8-14-26(43-24)28-20-30(34(38,39)40)45-46(28)32-16-4-6-18-48-32/h1-2,7-14,19-20,31-32H,3-6,15-18,41H2.
What are the key properties of 1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine?
1,1,1-trifluoro-4-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine has a molecular weight of 670.66 g/mol, XLogP of 8.11, 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-(oxan-2-ylimino)-4-[6-[2-[6-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]but-2-en-2-amine is sourced from PubChem (CID 147400907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).