3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C34H40ClN7O2S — CID 69098883

IUPAC3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCCN5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C34H40ClN7O2S/c35-30-11-10-27(21-26(30)9-6-24-4-7-25(8-5-24)33(43)38-22-28-3-1-13-37-28)32-29-23-41(34(36)44)16-12-31(29)42(39-32)15-2-14-40-17-19-45-20-18-40/h4-5,7-8,10-11,21,28,37H,1-3,12-20,22-23H2,(H2,36,44)(H,38,43)/t28-/m0/s1
InChIKeyUCEUFNZZNLVGCO-NDEPHWFRSA-N
MW646.26 g/mol
LogP3.96
Rot. Bonds8

About 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 69098883) has the molecular formula C34H40ClN7O2S and a molecular weight of 646.26 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID69098883
Molecular FormulaC34H40ClN7O2S
Molecular Weight646.26 g/mol
Exact Mass645.27
IUPAC Name3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCCN5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C34H40ClN7O2S/c35-30-11-10-27(21-26(30)9-6-24-4-7-25(8-5-24)33(43)38-22-28-3-1-13-37-28)32-29-23-41(34(36)44)16-12-31(29)42(39-32)15-2-14-40-17-19-45-20-18-40/h4-5,7-8,10-11,21,28,37H,1-3,12-20,22-23H2,(H2,36,44)(H,38,43)/t28-/m0/s1
InChIKeyUCEUFNZZNLVGCO-NDEPHWFRSA-N
XLogP3.96
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.26
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 69098883) is 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCCN5)cc4)c3)nn2CCCN2CCSCC2)C1.
What is the InChIKey of 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is UCEUFNZZNLVGCO-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H40ClN7O2S/c35-30-11-10-27(21-26(30)9-6-24-4-7-25(8-5-24)33(43)38-22-28-3-1-13-37-28)32-29-23-41(34(36)44)16-12-31(29)42(39-32)15-2-14-40-17-19-45-20-18-40/h4-5,7-8,10-11,21,28,37H,1-3,12-20,22-23H2,(H2,36,44)(H,38,43)/t28-/m0/s1.
What are the key properties of 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 646.26 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[2-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 69098883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).