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

C33H37ClN6O2S — CID 59780633

IUPAC3-[4-chloro-3-[2-[4-(pyrrolidine-1-carbonyl)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)N5CCCC5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C33H37ClN6O2S/c34-29-11-10-27(22-26(29)9-6-24-4-7-25(8-5-24)32(41)38-14-1-2-15-38)31-28-23-39(33(35)42)17-12-30(28)40(36-31)16-3-13-37-18-20-43-21-19-37/h4-5,7-8,10-11,22H,1-3,12-21,23H2,(H2,35,42)
InChIKeyPMPMNPQLOOWFNH-UHFFFAOYSA-N
MW617.22 g/mol
LogP4.72
Rot. Bonds6

About 3-[4-chloro-3-[2-[4-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 59780633) has the molecular formula C33H37ClN6O2S and a molecular weight of 617.22 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID59780633
Molecular FormulaC33H37ClN6O2S
Molecular Weight617.22 g/mol
Exact Mass616.24
IUPAC Name3-[4-chloro-3-[2-[4-(pyrrolidine-1-carbonyl)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)N5CCCC5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C33H37ClN6O2S/c34-29-11-10-27(22-26(29)9-6-24-4-7-25(8-5-24)32(41)38-14-1-2-15-38)31-28-23-39(33(35)42)17-12-30(28)40(36-31)16-3-13-37-18-20-43-21-19-37/h4-5,7-8,10-11,22H,1-3,12-21,23H2,(H2,35,42)
InChIKeyPMPMNPQLOOWFNH-UHFFFAOYSA-N
XLogP4.72
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.22
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[4-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 59780633) is 3-[4-chloro-3-[2-[4-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)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)N5CCCC5)cc4)c3)nn2CCCN2CCSCC2)C1.
What is the InChIKey of 3-[4-chloro-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is PMPMNPQLOOWFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O2S/c34-29-11-10-27(22-26(29)9-6-24-4-7-25(8-5-24)32(41)38-14-1-2-15-38)31-28-23-39(33(35)42)17-12-30(28)40(36-31)16-3-13-37-18-20-43-21-19-37/h4-5,7-8,10-11,22H,1-3,12-21,23H2,(H2,35,42).
What are the key properties of 3-[4-chloro-3-[2-[4-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 617.22 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 59780633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).