3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide

C20H17ClF2N6O2 — CID 166023640

IUPAC3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(Cl)c3)C2)ncn1
InChIInChI=1S/C20H17ClF2N6O2/c1-2-11-5-16(27-10-26-11)28-20(30)18-19(25-4-3-24-18)29-8-13(9-29)31-12-6-14(21)17(23)15(22)7-12/h3-7,10,13H,2,8-9H2,1H3,(H,26,27,28,30)
InChIKeyOGWUWIGTEVHFEI-UHFFFAOYSA-N
MW446.85 g/mol
LogP3.28
Rot. Bonds6

About 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide

3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide (PubChem CID 166023640) has the molecular formula C20H17ClF2N6O2 and a molecular weight of 446.85 g/mol. Its IUPAC name is 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide
PubChem CID166023640
Molecular FormulaC20H17ClF2N6O2
Molecular Weight446.85 g/mol
Exact Mass446.11
IUPAC Name3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(Cl)c3)C2)ncn1
InChIInChI=1S/C20H17ClF2N6O2/c1-2-11-5-16(27-10-26-11)28-20(30)18-19(25-4-3-24-18)29-8-13(9-29)31-12-6-14(21)17(23)15(22)7-12/h3-7,10,13H,2,8-9H2,1H3,(H,26,27,28,30)
InChIKeyOGWUWIGTEVHFEI-UHFFFAOYSA-N
XLogP3.28
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide (CID 166023640) is 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide is CCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(Cl)c3)C2)ncn1.
What is the InChIKey of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide?
The InChIKey is OGWUWIGTEVHFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N6O2/c1-2-11-5-16(27-10-26-11)28-20(30)18-19(25-4-3-24-18)29-8-13(9-29)31-12-6-14(21)17(23)15(22)7-12/h3-7,10,13H,2,8-9H2,1H3,(H,26,27,28,30).
What are the key properties of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide?
3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide has a molecular weight of 446.85 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 166023640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).