2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid

C33H23N5O4 — CID 22724277

IUPAC2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cccc(-c2cccc(-n3c(=O)c(Cc4cccnc4)nc4cccnc43)c2)c1
InChIInChI=1S/C33H23N5O4/c39-31(26-12-1-2-13-27(26)33(41)42)36-24-10-3-8-22(18-24)23-9-4-11-25(19-23)38-30-28(14-6-16-35-30)37-29(32(38)40)17-21-7-5-15-34-20-21/h1-16,18-20H,17H2,(H,36,39)(H,41,42)
InChIKeyNVXPQRASYLHSPH-UHFFFAOYSA-N
MW553.58 g/mol
LogP5.38
Rot. Bonds7

About 2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid

2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid (PubChem CID 22724277) has the molecular formula C33H23N5O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid
PubChem CID22724277
Molecular FormulaC33H23N5O4
Molecular Weight553.58 g/mol
Exact Mass553.18
IUPAC Name2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cccc(-c2cccc(-n3c(=O)c(Cc4cccnc4)nc4cccnc43)c2)c1
InChIInChI=1S/C33H23N5O4/c39-31(26-12-1-2-13-27(26)33(41)42)36-24-10-3-8-22(18-24)23-9-4-11-25(19-23)38-30-28(14-6-16-35-30)37-29(32(38)40)17-21-7-5-15-34-20-21/h1-16,18-20H,17H2,(H,36,39)(H,41,42)
InChIKeyNVXPQRASYLHSPH-UHFFFAOYSA-N
XLogP5.38
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid (CID 22724277) is 2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cccc(-c2cccc(-n3c(=O)c(Cc4cccnc4)nc4cccnc43)c2)c1.
What is the InChIKey of 2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is NVXPQRASYLHSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O4/c39-31(26-12-1-2-13-27(26)33(41)42)36-24-10-3-8-22(18-24)23-9-4-11-25(19-23)38-30-28(14-6-16-35-30)37-29(32(38)40)17-21-7-5-15-34-20-21/h1-16,18-20H,17H2,(H,36,39)(H,41,42).
What are the key properties of 2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid?
2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 553.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22724277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).