2-[[3-[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]methylamino]ethanol

C31H38ClN5O4S — CID 69099245

IUPAC2-[[3-[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]methylamino]ethanol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(CNCCO)c4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C31H38ClN5O4S/c1-42(39,40)36-14-10-30-28(23-36)31(34-37(30)13-3-12-35-15-18-41-19-16-35)27-8-9-29(32)26(21-27)7-6-24-4-2-5-25(20-24)22-33-11-17-38/h2,4-5,8-9,20-21,33,38H,3,10-19,22-23H2,1H3
InChIKeyBWFMIDADIHJKCK-UHFFFAOYSA-N
MW612.20 g/mol
LogP2.73
Rot. Bonds10

About 2-[[3-[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]methylamino]ethanol

2-[[3-[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]methylamino]ethanol (PubChem CID 69099245) has the molecular formula C31H38ClN5O4S and a molecular weight of 612.20 g/mol. Its IUPAC name is 2-[[3-[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]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-[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]methylamino]ethanol
PubChem CID69099245
Molecular FormulaC31H38ClN5O4S
Molecular Weight612.20 g/mol
Exact Mass611.23
IUPAC Name2-[[3-[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]methylamino]ethanol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(CNCCO)c4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C31H38ClN5O4S/c1-42(39,40)36-14-10-30-28(23-36)31(34-37(30)13-3-12-35-15-18-41-19-16-35)27-8-9-29(32)26(21-27)7-6-24-4-2-5-25(20-24)22-33-11-17-38/h2,4-5,8-9,20-21,33,38H,3,10-19,22-23H2,1H3
InChIKeyBWFMIDADIHJKCK-UHFFFAOYSA-N
XLogP2.73
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.20
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[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]methylamino]ethanol?
The IUPAC name of 2-[[3-[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]methylamino]ethanol (CID 69099245) is 2-[[3-[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]methylamino]ethanol.
What is the SMILES notation for 2-[[3-[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]methylamino]ethanol?
The canonical SMILES for 2-[[3-[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]methylamino]ethanol is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(CNCCO)c4)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of 2-[[3-[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]methylamino]ethanol?
The InChIKey is BWFMIDADIHJKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O4S/c1-42(39,40)36-14-10-30-28(23-36)31(34-37(30)13-3-12-35-15-18-41-19-16-35)27-8-9-29(32)26(21-27)7-6-24-4-2-5-25(20-24)22-33-11-17-38/h2,4-5,8-9,20-21,33,38H,3,10-19,22-23H2,1H3.
What are the key properties of 2-[[3-[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]methylamino]ethanol?
2-[[3-[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]methylamino]ethanol has a molecular weight of 612.20 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[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]methylamino]ethanol is sourced from PubChem (CID 69099245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).