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

C33H34Cl2N6O3S — CID 25025373

IUPAC3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)N5CCCC5)c4)c3)nn2CCCN2CCOCC2=S)C1
InChIInChI=1S/C33H34Cl2N6O3S/c34-27-9-7-24(19-23(27)6-4-22-5-8-28(35)25(18-22)32(42)39-11-1-2-12-39)31-26-20-40(33(36)43)15-10-29(26)41(37-31)14-3-13-38-16-17-44-21-30(38)45/h5,7-9,18-19H,1-3,10-17,20-21H2,(H2,36,43)
InChIKeyFCRYGYKZONWUTL-UHFFFAOYSA-N
MW665.65 g/mol
LogP4.98
Rot. Bonds6

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

3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 25025373) has the molecular formula C33H34Cl2N6O3S and a molecular weight of 665.65 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID25025373
Molecular FormulaC33H34Cl2N6O3S
Molecular Weight665.65 g/mol
Exact Mass664.18
IUPAC Name3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)N5CCCC5)c4)c3)nn2CCCN2CCOCC2=S)C1
InChIInChI=1S/C33H34Cl2N6O3S/c34-27-9-7-24(19-23(27)6-4-22-5-8-28(35)25(18-22)32(42)39-11-1-2-12-39)31-26-20-40(33(36)43)15-10-29(26)41(37-31)14-3-13-38-16-17-44-21-30(38)45/h5,7-9,18-19H,1-3,10-17,20-21H2,(H2,36,43)
InChIKeyFCRYGYKZONWUTL-UHFFFAOYSA-N
XLogP4.98
TPSA96.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'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-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 25025373) is 3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)N5CCCC5)c4)c3)nn2CCCN2CCOCC2=S)C1.
What is the InChIKey of 3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is FCRYGYKZONWUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N6O3S/c34-27-9-7-24(19-23(27)6-4-22-5-8-28(35)25(18-22)32(42)39-11-1-2-12-39)31-26-20-40(33(36)43)15-10-29(26)41(37-31)14-3-13-38-16-17-44-21-30(38)45/h5,7-9,18-19H,1-3,10-17,20-21H2,(H2,36,43).
What are the key properties of 3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 665.65 g/mol, XLogP of 4.98, 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-chloro-3-(pyrrolidine-1-carbonyl)phenyl]ethynyl]phenyl]-1-[3-(3-sulfanylidenemorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 25025373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).