4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide

C34H43ClN6O3S — CID 69099124

IUPAC4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCNC(=O)c1ccc(C#Cc2cc(-c3nn(CCCN4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIInChI=1S/C34H43ClN6O3S/c1-36-17-6-18-37-34(42)27-11-8-26(9-12-27)10-13-28-24-29(14-15-31(28)35)33-30-25-40(45(2,43)44)23-16-32(30)41(38-33)22-7-21-39-19-4-3-5-20-39/h8-9,11-12,14-15,24,36H,3-7,16-23,25H2,1-2H3,(H,37,42)
InChIKeyWPVQLRAZLGJHSM-UHFFFAOYSA-N
MW651.28 g/mol
LogP4.14
Rot. Bonds11

About 4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide

4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide (PubChem CID 69099124) has the molecular formula C34H43ClN6O3S and a molecular weight of 651.28 g/mol. Its IUPAC name is 4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide.

Molecular Properties

Compound Name4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide
PubChem CID69099124
Molecular FormulaC34H43ClN6O3S
Molecular Weight651.28 g/mol
Exact Mass650.28
IUPAC Name4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCNC(=O)c1ccc(C#Cc2cc(-c3nn(CCCN4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIInChI=1S/C34H43ClN6O3S/c1-36-17-6-18-37-34(42)27-11-8-26(9-12-27)10-13-28-24-29(14-15-31(28)35)33-30-25-40(45(2,43)44)23-16-32(30)41(38-33)22-7-21-39-19-4-3-5-20-39/h8-9,11-12,14-15,24,36H,3-7,16-23,25H2,1-2H3,(H,37,42)
InChIKeyWPVQLRAZLGJHSM-UHFFFAOYSA-N
XLogP4.14
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.28
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide?
The IUPAC name of 4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide (CID 69099124) is 4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide.
What is the SMILES notation for 4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide?
The canonical SMILES for 4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide is CNCCCNC(=O)c1ccc(C#Cc2cc(-c3nn(CCCN4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1.
What is the InChIKey of 4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide?
The InChIKey is WPVQLRAZLGJHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN6O3S/c1-36-17-6-18-37-34(42)27-11-8-26(9-12-27)10-13-28-24-29(14-15-31(28)35)33-30-25-40(45(2,43)44)23-16-32(30)41(38-33)22-7-21-39-19-4-3-5-20-39/h8-9,11-12,14-15,24,36H,3-7,16-23,25H2,1-2H3,(H,37,42).
What are the key properties of 4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide?
4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide has a molecular weight of 651.28 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-[3-(methylamino)propyl]benzamide is sourced from PubChem (CID 69099124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).