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

C20H17F3N6O2 — CID 166023614

IUPAC3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)cc(C(F)F)c3)C2)cnn1
InChIInChI=1S/C20H17F3N6O2/c1-11-4-14(8-26-28-11)27-20(30)17-19(25-3-2-24-17)29-9-16(10-29)31-15-6-12(18(22)23)5-13(21)7-15/h2-8,16,18H,9-10H2,1H3,(H,27,28,30)
InChIKeyIXHXMNAQNUPOGA-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.17
Rot. Bonds6

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

3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide (PubChem CID 166023614) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide
PubChem CID166023614
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)cc(C(F)F)c3)C2)cnn1
InChIInChI=1S/C20H17F3N6O2/c1-11-4-14(8-26-28-11)27-20(30)17-19(25-3-2-24-17)29-9-16(10-29)31-15-6-12(18(22)23)5-13(21)7-15/h2-8,16,18H,9-10H2,1H3,(H,27,28,30)
InChIKeyIXHXMNAQNUPOGA-UHFFFAOYSA-N
XLogP3.17
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-6-pyridin-3-yl-N-[2-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide
CID 59471925
N-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 135349293
US11344549, Example 180
CID 141747850
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 147685309
N-[5-cyano-2-[4-[[3-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridin-3-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 149692888
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-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 150115090
N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridin-3-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 150729775
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 29
CID 159466237
US11780827, Example 18
CID 160330992

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide (CID 166023614) is 3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide is Cc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)cc(C(F)F)c3)C2)cnn1.
What is the InChIKey of 3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide?
The InChIKey is IXHXMNAQNUPOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-11-4-14(8-26-28-11)27-20(30)17-19(25-3-2-24-17)29-9-16(10-29)31-15-6-12(18(22)23)5-13(21)7-15/h2-8,16,18H,9-10H2,1H3,(H,27,28,30).
What are the key properties of 3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide?
3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 166023614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).