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

C34H39N9O2 — CID 46236768

IUPAC4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2ccnc3[nH]c(C(=O)NCCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C34H39N9O2/c1-3-43-23-29(31(40-43)24-10-12-26(13-11-24)38-34(45)37-25-8-5-4-6-9-25)27-14-16-35-32-28(27)22-30(39-32)33(44)36-15-7-17-42-20-18-41(2)19-21-42/h4-6,8-14,16,22-23H,3,7,15,17-21H2,1-2H3,(H,35,39)(H,36,44)(H2,37,38,45)
InChIKeyOPSVHJZYWJYWSU-UHFFFAOYSA-N
MW605.75 g/mol
LogP5.12
Rot. Bonds10

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

4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 46236768) has the molecular formula C34H39N9O2 and a molecular weight of 605.75 g/mol. Its IUPAC name is 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID46236768
Molecular FormulaC34H39N9O2
Molecular Weight605.75 g/mol
Exact Mass605.32
IUPAC Name4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2ccnc3[nH]c(C(=O)NCCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C34H39N9O2/c1-3-43-23-29(31(40-43)24-10-12-26(13-11-24)38-34(45)37-25-8-5-4-6-9-25)27-14-16-35-32-28(27)22-30(39-32)33(44)36-15-7-17-42-20-18-41(2)19-21-42/h4-6,8-14,16,22-23H,3,7,15,17-21H2,1-2H3,(H,35,39)(H,36,44)(H2,37,38,45)
InChIKeyOPSVHJZYWJYWSU-UHFFFAOYSA-N
XLogP5.12
TPSA123.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 46236768) is 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-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-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2ccnc3[nH]c(C(=O)NCCCN4CCN(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-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is OPSVHJZYWJYWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O2/c1-3-43-23-29(31(40-43)24-10-12-26(13-11-24)38-34(45)37-25-8-5-4-6-9-25)27-14-16-35-32-28(27)22-30(39-32)33(44)36-15-7-17-42-20-18-41(2)19-21-42/h4-6,8-14,16,22-23H,3,7,15,17-21H2,1-2H3,(H,35,39)(H,36,44)(H2,37,38,45).
What are the key properties of 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 605.75 g/mol, XLogP of 5.12, 10 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-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 46236768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).