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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide

C35H43ClN6O3S — CID 69099075

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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCCN5)cc4)c3)nn2CCCN2CCCCC2)C1
InChIInChI=1S/C35H43ClN6O3S/c1-46(44,45)41-22-16-33-31(25-41)34(39-42(33)21-6-20-40-18-3-2-4-19-40)29-14-15-32(36)28(23-29)13-10-26-8-11-27(12-9-26)35(43)38-24-30-7-5-17-37-30/h8-9,11-12,14-15,23,30,37H,2-7,16-22,24-25H2,1H3,(H,38,43)/t30-/m0/s1
InChIKeyKMOIIWDQNPOBDT-PMERELPUSA-N
MW663.29 g/mol
LogP4.28
Rot. Bonds9

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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide (PubChem CID 69099075) has the molecular formula C35H43ClN6O3S and a molecular weight of 663.29 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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
PubChem CID69099075
Molecular FormulaC35H43ClN6O3S
Molecular Weight663.29 g/mol
Exact Mass662.28
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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCCN5)cc4)c3)nn2CCCN2CCCCC2)C1
InChIInChI=1S/C35H43ClN6O3S/c1-46(44,45)41-22-16-33-31(25-41)34(39-42(33)21-6-20-40-18-3-2-4-19-40)29-14-15-32(36)28(23-29)13-10-26-8-11-27(12-9-26)35(43)38-24-30-7-5-17-37-30/h8-9,11-12,14-15,23,30,37H,2-7,16-22,24-25H2,1H3,(H,38,43)/t30-/m0/s1
InChIKeyKMOIIWDQNPOBDT-PMERELPUSA-N
XLogP4.28
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.29
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide with MolForge

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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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide (CID 69099075) 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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCCN5)cc4)c3)nn2CCCN2CCCCC2)C1.
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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is KMOIIWDQNPOBDT-PMERELPUSA-N. The full InChI is InChI=1S/C35H43ClN6O3S/c1-46(44,45)41-22-16-33-31(25-41)34(39-42(33)21-6-20-40-18-3-2-4-19-40)29-14-15-32(36)28(23-29)13-10-26-8-11-27(12-9-26)35(43)38-24-30-7-5-17-37-30/h8-9,11-12,14-15,23,30,37H,2-7,16-22,24-25H2,1H3,(H,38,43)/t30-/m0/s1.
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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 663.29 g/mol, XLogP of 4.28, 9 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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 69099075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).