4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C26H32N8O — CID 46237279

IUPAC4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCN(C)CC4)cc23)c(-c2ccc(N)cc2)n1
InChIInChI=1S/C26H32N8O/c1-3-34-17-22(24(31-34)18-4-6-19(27)7-5-18)20-8-9-28-25-21(20)16-23(30-25)26(35)29-10-11-33-14-12-32(2)13-15-33/h4-9,16-17H,3,10-15,27H2,1-2H3,(H,28,30)(H,29,35)
InChIKeyBFAWYQLNJAUFMD-UHFFFAOYSA-N
MW472.60 g/mol
LogP2.67
Rot. Bonds7

About 4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 46237279) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID46237279
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCN(C)CC4)cc23)c(-c2ccc(N)cc2)n1
InChIInChI=1S/C26H32N8O/c1-3-34-17-22(24(31-34)18-4-6-19(27)7-5-18)20-8-9-28-25-21(20)16-23(30-25)26(35)29-10-11-33-14-12-32(2)13-15-33/h4-9,16-17H,3,10-15,27H2,1-2H3,(H,28,30)(H,29,35)
InChIKeyBFAWYQLNJAUFMD-UHFFFAOYSA-N
XLogP2.67
TPSA108.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 46237279) is 4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCN(C)CC4)cc23)c(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is BFAWYQLNJAUFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-3-34-17-22(24(31-34)18-4-6-19(27)7-5-18)20-8-9-28-25-21(20)16-23(30-25)26(35)29-10-11-33-14-12-32(2)13-15-33/h4-9,16-17H,3,10-15,27H2,1-2H3,(H,28,30)(H,29,35).
What are the key properties of 4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 472.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 46237279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).