1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine

C36H39Cl2N5O3S — CID 25024979

IUPAC1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C36H39Cl2N5O3S/c1-47(44,45)42-18-15-35-33(26-42)36(40-43(35)17-2-16-41-19-21-46-22-20-41)31-11-14-34(38)30(23-31)10-7-27-3-5-28(6-4-27)24-39-25-29-8-12-32(37)13-9-29/h3-6,8-9,11-14,23,39H,2,15-22,24-26H2,1H3
InChIKeyKAXBWGISEAJMID-UHFFFAOYSA-N
MW692.71 g/mol
LogP5.59
Rot. Bonds10

About 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine

1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine (PubChem CID 25024979) has the molecular formula C36H39Cl2N5O3S and a molecular weight of 692.71 g/mol. Its IUPAC name is 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
PubChem CID25024979
Molecular FormulaC36H39Cl2N5O3S
Molecular Weight692.71 g/mol
Exact Mass691.22
IUPAC Name1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C36H39Cl2N5O3S/c1-47(44,45)42-18-15-35-33(26-42)36(40-43(35)17-2-16-41-19-21-46-22-20-41)31-11-14-34(38)30(23-31)10-7-27-3-5-28(6-4-27)24-39-25-29-8-12-32(37)13-9-29/h3-6,8-9,11-14,23,39H,2,15-22,24-26H2,1H3
InChIKeyKAXBWGISEAJMID-UHFFFAOYSA-N
XLogP5.59
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
The IUPAC name of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine (CID 25024979) is 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine.
What is the SMILES notation for 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
The canonical SMILES for 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
The InChIKey is KAXBWGISEAJMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N5O3S/c1-47(44,45)42-18-15-35-33(26-42)36(40-43(35)17-2-16-41-19-21-46-22-20-41)31-11-14-34(38)30(23-31)10-7-27-3-5-28(6-4-27)24-39-25-29-8-12-32(37)13-9-29/h3-6,8-9,11-14,23,39H,2,15-22,24-26H2,1H3.
What are the key properties of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine has a molecular weight of 692.71 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine is sourced from PubChem (CID 25024979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).