3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid

C25H23N5O3 — CID 70813667

IUPAC3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid
SMILESO=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)nc2n1
InChIInChI=1S/C25H23N5O3/c31-24(32)19-11-6-10-18(15-19)21-16-27-20-12-13-22(29-23(20)28-21)30-25(33)26-14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-13,15-16H,4-5,9,14H2,(H,31,32)(H2,26,28,29,30,33)
InChIKeyVSIDPCHFTXOQLH-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.53
Rot. Bonds8

About 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid

3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid (PubChem CID 70813667) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid
PubChem CID70813667
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid
SMILESO=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)nc2n1
InChIInChI=1S/C25H23N5O3/c31-24(32)19-11-6-10-18(15-19)21-16-27-20-12-13-22(29-23(20)28-21)30-25(33)26-14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-13,15-16H,4-5,9,14H2,(H,31,32)(H2,26,28,29,30,33)
InChIKeyVSIDPCHFTXOQLH-UHFFFAOYSA-N
XLogP4.53
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The IUPAC name of 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid (CID 70813667) is 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The canonical SMILES for 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid is O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)nc2n1.
What is the InChIKey of 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The InChIKey is VSIDPCHFTXOQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c31-24(32)19-11-6-10-18(15-19)21-16-27-20-12-13-22(29-23(20)28-21)30-25(33)26-14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-13,15-16H,4-5,9,14H2,(H,31,32)(H2,26,28,29,30,33).
What are the key properties of 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid has a molecular weight of 441.49 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid is sourced from PubChem (CID 70813667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).