4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C33H37N9O2 — CID 46236769

IUPAC4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-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(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C33H37N9O2/c1-3-42-22-28(30(39-42)23-9-11-25(12-10-23)37-33(44)36-24-7-5-4-6-8-24)26-13-14-34-31-27(26)21-29(38-31)32(43)35-15-16-41-19-17-40(2)18-20-41/h4-14,21-22H,3,15-20H2,1-2H3,(H,34,38)(H,35,43)(H2,36,37,44)
InChIKeyPCWVNRZWJPOOHP-UHFFFAOYSA-N
MW591.72 g/mol
LogP4.73
Rot. Bonds9

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

4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 46236769) has the molecular formula C33H37N9O2 and a molecular weight of 591.72 g/mol. Its IUPAC name is 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID46236769
Molecular FormulaC33H37N9O2
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC Name4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-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(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C33H37N9O2/c1-3-42-22-28(30(39-42)23-9-11-25(12-10-23)37-33(44)36-24-7-5-4-6-8-24)26-13-14-34-31-27(26)21-29(38-31)32(43)35-15-16-41-19-17-40(2)18-20-41/h4-14,21-22H,3,15-20H2,1-2H3,(H,34,38)(H,35,43)(H2,36,37,44)
InChIKeyPCWVNRZWJPOOHP-UHFFFAOYSA-N
XLogP4.73
TPSA123.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.72
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 46236769) is 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-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(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is PCWVNRZWJPOOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N9O2/c1-3-42-22-28(30(39-42)23-9-11-25(12-10-23)37-33(44)36-24-7-5-4-6-8-24)26-13-14-34-31-27(26)21-29(38-31)32(43)35-15-16-41-19-17-40(2)18-20-41/h4-14,21-22H,3,15-20H2,1-2H3,(H,34,38)(H,35,43)(H2,36,37,44).
What are the key properties of 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 591.72 g/mol, XLogP of 4.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 46236769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).