4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid

C21H14ClF2N3O3 — CID 24852237

IUPAC4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3c(c2)N(Cc2c(F)ccc(F)c2Cl)C(=O)CN3)cc1
InChIInChI=1S/C21H14ClF2N3O3/c22-19-14(15(23)5-6-16(19)24)10-27-17-7-13(8-25-20(17)26-9-18(27)28)11-1-3-12(4-2-11)21(29)30/h1-8H,9-10H2,(H,25,26)(H,29,30)
InChIKeyMAQQPHMYJHPTHD-UHFFFAOYSA-N
MW429.81 g/mol
LogP4.34
Rot. Bonds4

About 4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid

4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid (PubChem CID 24852237) has the molecular formula C21H14ClF2N3O3 and a molecular weight of 429.81 g/mol. Its IUPAC name is 4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid
PubChem CID24852237
Molecular FormulaC21H14ClF2N3O3
Molecular Weight429.81 g/mol
Exact Mass429.07
IUPAC Name4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3c(c2)N(Cc2c(F)ccc(F)c2Cl)C(=O)CN3)cc1
InChIInChI=1S/C21H14ClF2N3O3/c22-19-14(15(23)5-6-16(19)24)10-27-17-7-13(8-25-20(17)26-9-18(27)28)11-1-3-12(4-2-11)21(29)30/h1-8H,9-10H2,(H,25,26)(H,29,30)
InChIKeyMAQQPHMYJHPTHD-UHFFFAOYSA-N
XLogP4.34
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The IUPAC name of 4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid (CID 24852237) is 4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The canonical SMILES for 4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid is O=C(O)c1ccc(-c2cnc3c(c2)N(Cc2c(F)ccc(F)c2Cl)C(=O)CN3)cc1.
What is the InChIKey of 4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The InChIKey is MAQQPHMYJHPTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O3/c22-19-14(15(23)5-6-16(19)24)10-27-17-7-13(8-25-20(17)26-9-18(27)28)11-1-3-12(4-2-11)21(29)30/h1-8H,9-10H2,(H,25,26)(H,29,30).
What are the key properties of 4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid?
4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid has a molecular weight of 429.81 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid is sourced from PubChem (CID 24852237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).