2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid

C24H22N4O2 — CID 166128347

IUPAC2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2ccc3ncc(-c4ccccc4)nc32)cc1NC1CCCC1
InChIInChI=1S/C24H22N4O2/c29-24(30)19-11-10-18(14-21(19)26-17-8-4-5-9-17)28-13-12-20-23(28)27-22(15-25-20)16-6-2-1-3-7-16/h1-3,6-7,10-15,17,26H,4-5,8-9H2,(H,29,30)
InChIKeyCPPUVAXNSMUKQE-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.14
Rot. Bonds5

About 2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid

2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid (PubChem CID 166128347) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid.

Molecular Properties

Compound Name2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid
PubChem CID166128347
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2ccc3ncc(-c4ccccc4)nc32)cc1NC1CCCC1
InChIInChI=1S/C24H22N4O2/c29-24(30)19-11-10-18(14-21(19)26-17-8-4-5-9-17)28-13-12-20-23(28)27-22(15-25-20)16-6-2-1-3-7-16/h1-3,6-7,10-15,17,26H,4-5,8-9H2,(H,29,30)
InChIKeyCPPUVAXNSMUKQE-UHFFFAOYSA-N
XLogP5.14
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 170775183
4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzoic acid
CID 166128286
2-(cyclopentylamino)-4-fluorobenzoic acid
CID 82933177
2-(cyclopentylamino)-4-methylbenzoic acid
CID 62710261
2-(cyclooctylamino)-4-methylbenzoic acid
CID 63512183
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 68738456
5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid
CID 150554381
2-(cyclohexylamino)-4-(2-pyridin-4-ylsulfanylpyrrol-1-yl)benzamide
CID 142339925
4-[2-(2-chlorophenoxy)pyrrol-1-yl]-2-(cyclohexylamino)benzamide
CID 142339937
N-cyclohexyl-4-(2-phenylquinoline-4-carbonyl)piperazine-1-carboxamide
CID 44758914
2-(cyclohexylamino)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)indol-1-yl]benzamide
CID 123990300
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid?
The IUPAC name of 2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid (CID 166128347) is 2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid.
What is the SMILES notation for 2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid?
The canonical SMILES for 2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid is O=C(O)c1ccc(-n2ccc3ncc(-c4ccccc4)nc32)cc1NC1CCCC1.
What is the InChIKey of 2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid?
The InChIKey is CPPUVAXNSMUKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c29-24(30)19-11-10-18(14-21(19)26-17-8-4-5-9-17)28-13-12-20-23(28)27-22(15-25-20)16-6-2-1-3-7-16/h1-3,6-7,10-15,17,26H,4-5,8-9H2,(H,29,30).
What are the key properties of 2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid?
2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid has a molecular weight of 398.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylamino)-4-(3-phenylpyrrolo[2,3-b]pyrazin-5-yl)benzoic acid is sourced from PubChem (CID 166128347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).