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

C19H16ClFN6O2 — CID 159321325

IUPAC3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(Cl)c3)C2)ncn1
InChIInChI=1S/C19H16ClFN6O2/c1-11-6-16(25-10-24-11)26-19(28)17-18(23-5-4-22-17)27-8-13(9-27)29-12-2-3-15(21)14(20)7-12/h2-7,10,13H,8-9H2,1H3,(H,24,25,26,28)
InChIKeyLDUMUWVTUTWCQS-UHFFFAOYSA-N
MW414.83 g/mol
LogP2.89
Rot. Bonds5

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

3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide (PubChem CID 159321325) has the molecular formula C19H16ClFN6O2 and a molecular weight of 414.83 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
PubChem CID159321325
Molecular FormulaC19H16ClFN6O2
Molecular Weight414.83 g/mol
Exact Mass414.10
IUPAC Name3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(Cl)c3)C2)ncn1
InChIInChI=1S/C19H16ClFN6O2/c1-11-6-16(25-10-24-11)26-19(28)17-18(23-5-4-22-17)27-8-13(9-27)29-12-2-3-15(21)14(20)7-12/h2-7,10,13H,8-9H2,1H3,(H,24,25,26,28)
InChIKeyLDUMUWVTUTWCQS-UHFFFAOYSA-N
XLogP2.89
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-{(2R)-3-[4-(3,4-Dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl}-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 59296114
3-[[2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide
CID 44425954
3-[[2-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-N-methylpyrazine-2-carboxamide
CID 44425972
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 14
CID 163744865
US11780827, Example 35
CID 166023615
US11780827, Example 32
CID 166023616

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide (CID 159321325) is 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide is Cc1cc(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(Cl)c3)C2)ncn1.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
The InChIKey is LDUMUWVTUTWCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O2/c1-11-6-16(25-10-24-11)26-19(28)17-18(23-5-4-22-17)27-8-13(9-27)29-12-2-3-15(21)14(20)7-12/h2-7,10,13H,8-9H2,1H3,(H,24,25,26,28).
What are the key properties of 3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide?
3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide has a molecular weight of 414.83 g/mol, XLogP of 2.89, 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-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 159321325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).