5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid

C27H25IN4O3 — CID 129209708

IUPAC5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)NCc3ccc(CI)cc3)cnc2nc1-c1ccccc1
InChIInChI=1S/C27H25IN4O3/c28-15-18-10-12-19(13-11-18)16-30-27(35)21-14-23-26(29-17-21)32-25(20-6-2-1-3-7-20)22(31-23)8-4-5-9-24(33)34/h1-3,6-7,10-14,17H,4-5,8-9,15-16H2,(H,30,35)(H,33,34)
InChIKeyXQYKXGYWHRPLPW-UHFFFAOYSA-N
MW580.43 g/mol
LogP5.35
Rot. Bonds10

About 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid

5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid (PubChem CID 129209708) has the molecular formula C27H25IN4O3 and a molecular weight of 580.43 g/mol. Its IUPAC name is 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid
PubChem CID129209708
Molecular FormulaC27H25IN4O3
Molecular Weight580.43 g/mol
Exact Mass580.10
IUPAC Name5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)NCc3ccc(CI)cc3)cnc2nc1-c1ccccc1
InChIInChI=1S/C27H25IN4O3/c28-15-18-10-12-19(13-11-18)16-30-27(35)21-14-23-26(29-17-21)32-25(20-6-2-1-3-7-20)22(31-23)8-4-5-9-24(33)34/h1-3,6-7,10-14,17H,4-5,8-9,15-16H2,(H,30,35)(H,33,34)
InChIKeyXQYKXGYWHRPLPW-UHFFFAOYSA-N
XLogP5.35
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.43
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57411737
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
N-[(4-pyridin-3-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide
CID 66633812
5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate
CID 123439429
5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129210465

Frequently Asked Questions

What is the IUPAC name of 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid (CID 129209708) is 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(C(=O)NCc3ccc(CI)cc3)cnc2nc1-c1ccccc1.
What is the InChIKey of 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid?
The InChIKey is XQYKXGYWHRPLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25IN4O3/c28-15-18-10-12-19(13-11-18)16-30-27(35)21-14-23-26(29-17-21)32-25(20-6-2-1-3-7-20)22(31-23)8-4-5-9-24(33)34/h1-3,6-7,10-14,17H,4-5,8-9,15-16H2,(H,30,35)(H,33,34).
What are the key properties of 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid?
5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid has a molecular weight of 580.43 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid is sourced from PubChem (CID 129209708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).