5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide

C18H18F5N7O — CID 139358992

IUPAC5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESC=N/C=C(/c1nccc(N2CC(C(N)=O)CC(F)(F)C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H18F5N7O/c1-25-7-12(29-5-4-26-13(9-29)18(21,22)23)16-27-3-2-14(28-16)30-8-11(15(24)31)6-17(19,20)10-30/h2-4,7,9,11H,1,5-6,8,10H2,(H2,24,31)/b12-7-
InChIKeyQCDCUVOPJXPATE-GHXNOFRVSA-N
MW443.38 g/mol
LogP2.21
Rot. Bonds5

About 5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide

5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 139358992) has the molecular formula C18H18F5N7O and a molecular weight of 443.38 g/mol. Its IUPAC name is 5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID139358992
Molecular FormulaC18H18F5N7O
Molecular Weight443.38 g/mol
Exact Mass443.15
IUPAC Name5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESC=N/C=C(/c1nccc(N2CC(C(N)=O)CC(F)(F)C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H18F5N7O/c1-25-7-12(29-5-4-26-13(9-29)18(21,22)23)16-27-3-2-14(28-16)30-8-11(15(24)31)6-17(19,20)10-30/h2-4,7,9,11H,1,5-6,8,10H2,(H2,24,31)/b12-7-
InChIKeyQCDCUVOPJXPATE-GHXNOFRVSA-N
XLogP2.21
TPSA100.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of 5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide (CID 139358992) is 5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for 5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for 5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide is C=N/C=C(/c1nccc(N2CC(C(N)=O)CC(F)(F)C2)n1)N1C=C(C(F)(F)F)N=CC1.
What is the InChIKey of 5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is QCDCUVOPJXPATE-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H18F5N7O/c1-25-7-12(29-5-4-26-13(9-29)18(21,22)23)16-27-3-2-14(28-16)30-8-11(15(24)31)6-17(19,20)10-30/h2-4,7,9,11H,1,5-6,8,10H2,(H2,24,31)/b12-7-.
What are the key properties of 5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide?
5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 443.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 139358992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).