(2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol

C36H41Cl2N5O3S2 — CID 70292957

About (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol

(2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 70292957) has the molecular formula C36H41Cl2N5O3S2 and a molecular weight of 726.80 g/mol. Its IUPAC name is (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol
• PubChem CID: 70292957
• Molecular Formula: C36H41Cl2N5O3S2
• Molecular Weight: 726.80 g/mol
• Exact Mass: 725.20
• IUPAC Name: (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#CC4C=CC(CNCc5ccc(Cl)cc5)=CC4)c3)nn2C[C@H](O)CN2CCSCC2)C1
• InChI: InChI=1S/C36H41Cl2N5O3S2/c1-48(45,46)42-15-14-35-33(25-42)36(40-43(35)24-32(44)23-41-16-18-47-19-17-41)30-10-13-34(38)29(20-30)9-6-26-2-4-27(5-3-26)21-39-22-28-7-11-31(37)12-8-28/h2,4-5,7-8,10-13,20,26,32,39,44H,3,14-19,21-25H2,1H3/t26?,32-/m1/s1
• InChIKey: RBDLABJYLWPCMX-WPNNEGNSSA-N
• XLogP: 5.23
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.80
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol?

The IUPAC name of (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol (CID 70292957) is (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol.

What is the SMILES notation for (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol?

The canonical SMILES for (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#CC4C=CC(CNCc5ccc(Cl)cc5)=CC4)c3)nn2C[C@H](O)CN2CCSCC2)C1.

What is the InChIKey of (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol?

The InChIKey is RBDLABJYLWPCMX-WPNNEGNSSA-N. The full InChI is InChI=1S/C36H41Cl2N5O3S2/c1-48(45,46)42-15-14-35-33(25-42)36(40-43(35)24-32(44)23-41-16-18-47-19-17-41)30-10-13-34(38)29(20-30)9-6-26-2-4-27(5-3-26)21-39-22-28-7-11-31(37)12-8-28/h2,4-5,7-8,10-13,20,26,32,39,44H,3,14-19,21-25H2,1H3/t26?,32-/m1/s1.

What are the key properties of (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol?

(2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 726.80 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 70292957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).