3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide

C19H16ClFN6O2 — CID 166023636

IUPAC3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)cc(Cl)c3)C2)ncn1
InChIInChI=1S/C19H16ClFN6O2/c1-11-4-16(25-10-24-11)26-19(28)17-18(23-3-2-22-17)27-8-15(9-27)29-14-6-12(20)5-13(21)7-14/h2-7,10,15H,8-9H2,1H3,(H,24,25,26,28)
InChIKeyZVLWNYPXTSLWLL-UHFFFAOYSA-N
MW414.83 g/mol
LogP2.89
Rot. Bonds5

About 3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide

3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide (PubChem CID 166023636) has the molecular formula C19H16ClFN6O2 and a molecular weight of 414.83 g/mol. Its IUPAC name is 3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
PubChem CID166023636
Molecular FormulaC19H16ClFN6O2
Molecular Weight414.83 g/mol
Exact Mass414.10
IUPAC Name3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)cc(Cl)c3)C2)ncn1
InChIInChI=1S/C19H16ClFN6O2/c1-11-4-16(25-10-24-11)26-19(28)17-18(23-3-2-22-17)27-8-15(9-27)29-14-6-12(20)5-13(21)7-14/h2-7,10,15H,8-9H2,1H3,(H,24,25,26,28)
InChIKeyZVLWNYPXTSLWLL-UHFFFAOYSA-N
XLogP2.89
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 52.89
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-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide (CID 166023636) is 3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide is Cc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)cc(Cl)c3)C2)ncn1.
What is the InChIKey of 3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
The InChIKey is ZVLWNYPXTSLWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O2/c1-11-4-16(25-10-24-11)26-19(28)17-18(23-3-2-22-17)27-8-15(9-27)29-14-6-12(20)5-13(21)7-14/h2-7,10,15H,8-9H2,1H3,(H,24,25,26,28).
What are the key properties of 3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide has a molecular weight of 414.83 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-5-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 166023636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).