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

C20H18ClFN6O2 — CID 166023625

IUPAC3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCCc1cc(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(Cl)c3)C2)ncn1
InChIInChI=1S/C20H18ClFN6O2/c1-2-12-7-17(26-11-25-12)27-20(29)18-19(24-6-5-23-18)28-9-14(10-28)30-13-3-4-16(22)15(21)8-13/h3-8,11,14H,2,9-10H2,1H3,(H,25,26,27,29)
InChIKeyWOMNUYXDGYVLNU-UHFFFAOYSA-N
MW428.86 g/mol
LogP3.14
Rot. Bonds6

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

3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide (PubChem CID 166023625) has the molecular formula C20H18ClFN6O2 and a molecular weight of 428.86 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide
PubChem CID166023625
Molecular FormulaC20H18ClFN6O2
Molecular Weight428.86 g/mol
Exact Mass428.12
IUPAC Name3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCCc1cc(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(Cl)c3)C2)ncn1
InChIInChI=1S/C20H18ClFN6O2/c1-2-12-7-17(26-11-25-12)27-20(29)18-19(24-6-5-23-18)28-9-14(10-28)30-13-3-4-16(22)15(21)8-13/h3-8,11,14H,2,9-10H2,1H3,(H,25,26,27,29)
InChIKeyWOMNUYXDGYVLNU-UHFFFAOYSA-N
XLogP3.14
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide (CID 166023625) is 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide is CCc1cc(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(Cl)c3)C2)ncn1.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide?
The InChIKey is WOMNUYXDGYVLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O2/c1-2-12-7-17(26-11-25-12)27-20(29)18-19(24-6-5-23-18)28-9-14(10-28)30-13-3-4-16(22)15(21)8-13/h3-8,11,14H,2,9-10H2,1H3,(H,25,26,27,29).
What are the key properties of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide?
3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide has a molecular weight of 428.86 g/mol, XLogP of 3.14, 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-fluorophenoxy)azetidin-1-yl]-N-(6-ethylpyrimidin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 166023625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).