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

C32H39Cl2N5O2S — CID 69099191

IUPAC1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(C#Cc2cc(-c3nn(CCCN4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)ccc1Cl
InChIInChI=1S/C32H39Cl2N5O2S/c1-36(2)22-27-20-24(9-12-30(27)34)8-10-25-21-26(11-13-29(25)33)32-28-23-38(42(3,40)41)19-14-31(28)39(35-32)18-7-17-37-15-5-4-6-16-37/h9,11-13,20-21H,4-7,14-19,22-23H2,1-3H3
InChIKeyABVFOXKLUGOQCG-UHFFFAOYSA-N
MW628.67 g/mol
LogP5.51
Rot. Bonds8

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

1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine (PubChem CID 69099191) has the molecular formula C32H39Cl2N5O2S and a molecular weight of 628.67 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine
PubChem CID69099191
Molecular FormulaC32H39Cl2N5O2S
Molecular Weight628.67 g/mol
Exact Mass627.22
IUPAC Name1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(C#Cc2cc(-c3nn(CCCN4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)ccc1Cl
InChIInChI=1S/C32H39Cl2N5O2S/c1-36(2)22-27-20-24(9-12-30(27)34)8-10-25-21-26(11-13-29(25)33)32-28-23-38(42(3,40)41)19-14-31(28)39(35-32)18-7-17-37-15-5-4-6-16-37/h9,11-13,20-21H,4-7,14-19,22-23H2,1-3H3
InChIKeyABVFOXKLUGOQCG-UHFFFAOYSA-N
XLogP5.51
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 55.51
H-Bond Donors ≤ 50
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 1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine (CID 69099191) is 1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine is CN(C)Cc1cc(C#Cc2cc(-c3nn(CCCN4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is ABVFOXKLUGOQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N5O2S/c1-36(2)22-27-20-24(9-12-30(27)34)8-10-25-21-26(11-13-29(25)33)32-28-23-38(42(3,40)41)19-14-31(28)39(35-32)18-7-17-37-15-5-4-6-16-37/h9,11-13,20-21H,4-7,14-19,22-23H2,1-3H3.
What are the key properties of 1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine?
1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 628.67 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 69099191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).