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

C20H18F2N6O2 — CID 161291168

IUPAC3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide
SMILESCCc1cc(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(F)c3)C2)cnn1
InChIInChI=1S/C20H18F2N6O2/c1-2-12-7-13(9-25-27-12)26-20(29)18-19(24-6-5-23-18)28-10-15(11-28)30-14-3-4-16(21)17(22)8-14/h3-9,15H,2,10-11H2,1H3,(H,26,27,29)
InChIKeyVGJAXNZUESTQOK-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.63
Rot. Bonds6

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

3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide (PubChem CID 161291168) has the molecular formula C20H18F2N6O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide
PubChem CID161291168
Molecular FormulaC20H18F2N6O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide
SMILESCCc1cc(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(F)c3)C2)cnn1
InChIInChI=1S/C20H18F2N6O2/c1-2-12-7-13(9-25-27-12)26-20(29)18-19(24-6-5-23-18)28-10-15(11-28)30-14-3-4-16(21)17(22)8-14/h3-9,15H,2,10-11H2,1H3,(H,26,27,29)
InChIKeyVGJAXNZUESTQOK-UHFFFAOYSA-N
XLogP2.63
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-(2-aminopyridin-4-yloxy)-3-fluorophenylamino)-N-(2,4-difluorophenyl)pyrazine-2-carboxamide
CID 16222087
(3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine
CID 16749783
3-[[2-[4-(2,6-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-N-methylpyrazine-2-carboxamide
CID 44425975
N-[(2S)-1-methoxypropan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide
CID 59374193
3-[[1-(1-Methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
CID 71667814
N-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 135349293
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 147685309
N-[6-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-5-methoxy-1-methylpyrazole-4-carboxamide
CID 149894331
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-5-ethoxy-1-methylpyrazole-4-carboxamide
CID 151332354
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-1-ethyl-5-methoxypyrazole-4-carboxamide
CID 152619965
US11780827, Example 25
CID 159321325
US11780827, Example 29
CID 159466237

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide (CID 161291168) is 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide is CCc1cc(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(F)c3)C2)cnn1.
What is the InChIKey of 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide?
The InChIKey is VGJAXNZUESTQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c1-2-12-7-13(9-25-27-12)26-20(29)18-19(24-6-5-23-18)28-10-15(11-28)30-14-3-4-16(21)17(22)8-14/h3-9,15H,2,10-11H2,1H3,(H,26,27,29).
What are the key properties of 3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide?
3-[3-(3,4-difluorophenoxy)azetidin-1-yl]-N-(6-ethylpyridazin-4-yl)pyrazine-2-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 2.63, 6 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-ethylpyridazin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 161291168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).