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

C19H15ClF2N6O2 — CID 166023616

IUPAC3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(Cl)c3)C2)ncn1
InChIInChI=1S/C19H15ClF2N6O2/c1-10-4-15(26-9-25-10)27-19(29)17-18(24-3-2-23-17)28-7-12(8-28)30-11-5-13(20)16(22)14(21)6-11/h2-6,9,12H,7-8H2,1H3,(H,25,26,27,29)
InChIKeyPWZKOUVFOOBBLQ-UHFFFAOYSA-N
MW432.82 g/mol
LogP3.03
Rot. Bonds5

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

3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide (PubChem CID 166023616) 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-methylpyrimidin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
PubChem CID166023616
Molecular FormulaC19H15ClF2N6O2
Molecular Weight432.82 g/mol
Exact Mass432.09
IUPAC Name3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(Cl)c3)C2)ncn1
InChIInChI=1S/C19H15ClF2N6O2/c1-10-4-15(26-9-25-10)27-19(29)17-18(24-3-2-23-17)28-7-12(8-28)30-11-5-13(20)16(22)14(21)6-11/h2-6,9,12H,7-8H2,1H3,(H,25,26,27,29)
InChIKeyPWZKOUVFOOBBLQ-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'}

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Related Compounds

methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate
CID 159758487
3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide
CID 166023664
3-[3-(3,5-difluorophenoxy)azetidin-1-yl]-N-(4-methyl-2-pyridinyl)pyrazine-2-carboxamide
CID 170248716
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
N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide
CID 170248704
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide
CID 121312618
[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid
CID 146194980
2-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
CID 133362039
3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid
CID 134521557
4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide
CID 177028327
3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-fluoro-N-methylbenzamide
CID 121312672

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide (CID 166023616) is 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide is Cc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(Cl)c3)C2)ncn1.
What is the InChIKey of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
The InChIKey is PWZKOUVFOOBBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6O2/c1-10-4-15(26-9-25-10)27-19(29)17-18(24-3-2-23-17)28-7-12(8-28)30-11-5-13(20)16(22)14(21)6-11/h2-6,9,12H,7-8H2,1H3,(H,25,26,27,29).
What are the key properties of 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-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-methylpyrimidin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 166023616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).