3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide

C18H14ClFN6O2 — CID 166023664

IUPAC3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide
SMILESO=C(Nc1ccncn1)c1nccnc1N1CC(Oc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C18H14ClFN6O2/c19-13-7-11(1-2-14(13)20)28-12-8-26(9-12)17-16(22-5-6-23-17)18(27)25-15-3-4-21-10-24-15/h1-7,10,12H,8-9H2,(H,21,24,25,27)
InChIKeyDZAUDXSRJIHSJE-UHFFFAOYSA-N
MW400.80 g/mol
LogP2.58
Rot. Bonds5

About 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide

3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide (PubChem CID 166023664) has the molecular formula C18H14ClFN6O2 and a molecular weight of 400.80 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide
PubChem CID166023664
Molecular FormulaC18H14ClFN6O2
Molecular Weight400.80 g/mol
Exact Mass400.09
IUPAC Name3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide
SMILESO=C(Nc1ccncn1)c1nccnc1N1CC(Oc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C18H14ClFN6O2/c19-13-7-11(1-2-14(13)20)28-12-8-26(9-12)17-16(22-5-6-23-17)18(27)25-15-3-4-21-10-24-15/h1-7,10,12H,8-9H2,(H,21,24,25,27)
InChIKeyDZAUDXSRJIHSJE-UHFFFAOYSA-N
XLogP2.58
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
CID 166023616
3-[3-(3,5-difluorophenoxy)azetidin-1-yl]-N-(4-methyl-2-pyridinyl)pyrazine-2-carboxamide
CID 170248716
methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate
CID 159758487
tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate
CID 167514159
3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid
CID 166023658
3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-pyridazin-4-ylpyrazine-2-carboxamide
CID 166023637
3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-fluoro-N-methylbenzamide
CID 121312672
4-[1-(5-fluoropyrimidin-4-yl)azetidin-3-yl]oxypyridine-2-carboxamide
CID 154580782
N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide
CID 170248704
5-chloro-2-hydroxy-N-pyrimidin-4-ylbenzamide
CID 156706077
N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)pyrazine-2-carboxamide
CID 20866826
2-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
CID 133362039

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide (CID 166023664) is 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide is O=C(Nc1ccncn1)c1nccnc1N1CC(Oc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide?
The InChIKey is DZAUDXSRJIHSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O2/c19-13-7-11(1-2-14(13)20)28-12-8-26(9-12)17-16(22-5-6-23-17)18(27)25-15-3-4-21-10-24-15/h1-7,10,12H,8-9H2,(H,21,24,25,27).
What are the key properties of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide?
3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide has a molecular weight of 400.80 g/mol, XLogP of 2.58, 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-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide is sourced from PubChem (CID 166023664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).