N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide

C18H13F3N6O2 — CID 166023644

IUPACN-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccncn1)c1nccnc1N1CC(Oc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C18H13F3N6O2/c19-12-5-10(6-13(20)15(12)21)29-11-7-27(8-11)17-16(23-3-4-24-17)18(28)26-14-1-2-22-9-25-14/h1-6,9,11H,7-8H2,(H,22,25,26,28)
InChIKeyBCNWTTABLGMQHK-UHFFFAOYSA-N
MW402.34 g/mol
LogP2.20
Rot. Bonds5

About N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide

N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide (PubChem CID 166023644) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide
PubChem CID166023644
Molecular FormulaC18H13F3N6O2
Molecular Weight402.34 g/mol
Exact Mass402.11
IUPAC NameN-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccncn1)c1nccnc1N1CC(Oc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C18H13F3N6O2/c19-12-5-10(6-13(20)15(12)21)29-11-7-27(8-11)17-16(23-3-4-24-17)18(28)26-14-1-2-22-9-25-14/h1-6,9,11H,7-8H2,(H,22,25,26,28)
InChIKeyBCNWTTABLGMQHK-UHFFFAOYSA-N
XLogP2.20
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.20
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

6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazine-2-carboxamide
CID 165415171
3-[[2-[4-(2,6-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-N-methylpyrazine-2-carboxamide
CID 44425975
US11542249, Example 30
CID 151548678
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 14
CID 163744865
US11780827, Example 11
CID 166023614

Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide (CID 166023644) is N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide is O=C(Nc1ccncn1)c1nccnc1N1CC(Oc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is BCNWTTABLGMQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2/c19-12-5-10(6-13(20)15(12)21)29-11-7-27(8-11)17-16(23-3-4-24-17)18(28)26-14-1-2-22-9-25-14/h1-6,9,11H,7-8H2,(H,22,25,26,28).
What are the key properties of N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide?
N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 402.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-4-yl-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 166023644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).