3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide

C19H13F5N6O2 — CID 166023666

IUPAC3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ncn1)c1nccnc1N1CC(Oc2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H13F5N6O2/c20-12-2-1-10(5-13(12)21)32-11-7-30(8-11)17-16(25-3-4-26-17)18(31)29-15-6-14(19(22,23)24)27-9-28-15/h1-6,9,11H,7-8H2,(H,27,28,29,31)
InChIKeyATTCTTHGXIFGBZ-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.08
Rot. Bonds5

About 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide

3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide (PubChem CID 166023666) has the molecular formula C19H13F5N6O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
PubChem CID166023666
Molecular FormulaC19H13F5N6O2
Molecular Weight452.34 g/mol
Exact Mass452.10
IUPAC Name3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ncn1)c1nccnc1N1CC(Oc2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H13F5N6O2/c20-12-2-1-10(5-13(12)21)32-11-7-30(8-11)17-16(25-3-4-26-17)18(31)29-15-6-14(19(22,23)24)27-9-28-15/h1-6,9,11H,7-8H2,(H,27,28,29,31)
InChIKeyATTCTTHGXIFGBZ-UHFFFAOYSA-N
XLogP3.08
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide (CID 166023666) is 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ncn1)c1nccnc1N1CC(Oc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
The InChIKey is ATTCTTHGXIFGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N6O2/c20-12-2-1-10(5-13(12)21)32-11-7-30(8-11)17-16(25-3-4-26-17)18(31)29-15-6-14(19(22,23)24)27-9-28-15/h1-6,9,11H,7-8H2,(H,27,28,29,31).
What are the key properties of 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide has a molecular weight of 452.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 166023666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).