6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide

C32H37Cl2N7O — CID 122705798

IUPAC6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)nc2[nH]ncc12
InChIInChI=1S/C32H37Cl2N7O/c33-27-9-8-23(20-28(27)34)10-15-40-16-18-41(19-17-40)30-7-2-1-6-24(30)29-21-25(26-22-36-38-31(26)37-29)32(42)35-11-5-14-39-12-3-4-13-39/h1-2,6-9,20-22H,3-5,10-19H2,(H,35,42)(H,36,37,38)
InChIKeyUYKVPOQVUKTFDL-UHFFFAOYSA-N
MW606.60 g/mol
LogP5.51
Rot. Bonds10

About 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide

6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 122705798) has the molecular formula C32H37Cl2N7O and a molecular weight of 606.60 g/mol. Its IUPAC name is 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID122705798
Molecular FormulaC32H37Cl2N7O
Molecular Weight606.60 g/mol
Exact Mass605.24
IUPAC Name6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)nc2[nH]ncc12
InChIInChI=1S/C32H37Cl2N7O/c33-27-9-8-23(20-28(27)34)10-15-40-16-18-41(19-17-40)30-7-2-1-6-24(30)29-21-25(26-22-36-38-31(26)37-29)32(42)35-11-5-14-39-12-3-4-13-39/h1-2,6-9,20-22H,3-5,10-19H2,(H,35,42)(H,36,37,38)
InChIKeyUYKVPOQVUKTFDL-UHFFFAOYSA-N
XLogP5.51
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide (CID 122705798) is 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide is O=C(NCCCN1CCCC1)c1cc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)nc2[nH]ncc12.
What is the InChIKey of 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is UYKVPOQVUKTFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N7O/c33-27-9-8-23(20-28(27)34)10-15-40-16-18-41(19-17-40)30-7-2-1-6-24(30)29-21-25(26-22-36-38-31(26)37-29)32(42)35-11-5-14-39-12-3-4-13-39/h1-2,6-9,20-22H,3-5,10-19H2,(H,35,42)(H,36,37,38).
What are the key properties of 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide?
6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 606.60 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 122705798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).