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

C19H15ClF2N6O2 — CID 163744865

IUPAC3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(Cl)c3)C2)cnn1
InChIInChI=1S/C19H15ClF2N6O2/c1-10-4-11(7-25-27-10)26-19(29)17-18(24-3-2-23-17)28-8-13(9-28)30-12-5-14(20)16(22)15(21)6-12/h2-7,13H,8-9H2,1H3,(H,26,27,29)
InChIKeyLKYKEFNEDYEXJR-UHFFFAOYSA-N
MW432.82 g/mol
LogP3.03
Rot. Bonds5

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

3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide (PubChem CID 163744865) has the molecular formula C19H15ClF2N6O2 and a molecular weight of 432.82 g/mol. Its IUPAC name is 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide
PubChem CID163744865
Molecular FormulaC19H15ClF2N6O2
Molecular Weight432.82 g/mol
Exact Mass432.09
IUPAC Name3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(Cl)c3)C2)cnn1
InChIInChI=1S/C19H15ClF2N6O2/c1-10-4-11(7-25-27-10)26-19(29)17-18(24-3-2-23-17)28-8-13(9-28)30-12-5-14(20)16(22)15(21)6-12/h2-7,13H,8-9H2,1H3,(H,26,27,29)
InChIKeyLKYKEFNEDYEXJR-UHFFFAOYSA-N
XLogP3.03
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide with MolForge

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Related Compounds

US11780827, Example 25
CID 159321325
US11780827, Example 29
CID 159466237
US11780827, Example 18
CID 160330992
US11780827, Example 21
CID 161291168
US11780827, Example 37
CID 162113004
US11780827, Example 16
CID 163611608
US11780827, Example 36
CID 163621036
US11780827, Example 11
CID 166023614
US11780827, Example 35
CID 166023615
US11780827, Example 32
CID 166023616
US11780827, Example 10
CID 166023617
US11780827, Example 19
CID 166023620

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide (CID 163744865) is 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide is Cc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(Cl)c3)C2)cnn1.
What is the InChIKey of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide?
The InChIKey is LKYKEFNEDYEXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6O2/c1-10-4-11(7-25-27-10)26-19(29)17-18(24-3-2-23-17)28-8-13(9-28)30-12-5-14(20)16(22)15(21)6-12/h2-7,13H,8-9H2,1H3,(H,26,27,29).
What are the key properties of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide?
3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide has a molecular weight of 432.82 g/mol, XLogP of 3.03, 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-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyridazin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 163744865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).