4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide

C31H32N8O3 — CID 168935280

IUPAC4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide
SMILESN#Cc1ccnc(NC(=O)c2ccc(-c3[nH]nc4c(/C=C/CCOCCC(=O)NC5CCCC5)cnc(N)c34)cc2)c1
InChIInChI=1S/C31H32N8O3/c32-18-20-12-14-34-25(17-20)37-31(41)22-10-8-21(9-11-22)28-27-29(39-38-28)23(19-35-30(27)33)5-3-4-15-42-16-13-26(40)36-24-6-1-2-7-24/h3,5,8-12,14,17,19,24H,1-2,4,6-7,13,15-16H2,(H2,33,35)(H,36,40)(H,38,39)(H,34,37,41)/b5-3+
InChIKeyFTECEUSFVOEZKE-HWKANZROSA-N
MW564.65 g/mol
LogP4.59
Rot. Bonds11

About 4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide

4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide (PubChem CID 168935280) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide
PubChem CID168935280
Molecular FormulaC31H32N8O3
Molecular Weight564.65 g/mol
Exact Mass564.26
IUPAC Name4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide
SMILESN#Cc1ccnc(NC(=O)c2ccc(-c3[nH]nc4c(/C=C/CCOCCC(=O)NC5CCCC5)cnc(N)c34)cc2)c1
InChIInChI=1S/C31H32N8O3/c32-18-20-12-14-34-25(17-20)37-31(41)22-10-8-21(9-11-22)28-27-29(39-38-28)23(19-35-30(27)33)5-3-4-15-42-16-13-26(40)36-24-6-1-2-7-24/h3,5,8-12,14,17,19,24H,1-2,4,6-7,13,15-16H2,(H2,33,35)(H,36,40)(H,38,39)(H,34,37,41)/b5-3+
InChIKeyFTECEUSFVOEZKE-HWKANZROSA-N
XLogP4.59
TPSA171.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide?
The IUPAC name of 4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide (CID 168935280) is 4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide?
The canonical SMILES for 4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide is N#Cc1ccnc(NC(=O)c2ccc(-c3[nH]nc4c(/C=C/CCOCCC(=O)NC5CCCC5)cnc(N)c34)cc2)c1.
What is the InChIKey of 4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide?
The InChIKey is FTECEUSFVOEZKE-HWKANZROSA-N. The full InChI is InChI=1S/C31H32N8O3/c32-18-20-12-14-34-25(17-20)37-31(41)22-10-8-21(9-11-22)28-27-29(39-38-28)23(19-35-30(27)33)5-3-4-15-42-16-13-26(40)36-24-6-1-2-7-24/h3,5,8-12,14,17,19,24H,1-2,4,6-7,13,15-16H2,(H2,33,35)(H,36,40)(H,38,39)(H,34,37,41)/b5-3+.
What are the key properties of 4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide?
4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide has a molecular weight of 564.65 g/mol, XLogP of 4.59, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide is sourced from PubChem (CID 168935280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).