(2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol

C37H45Cl2N5O4S — CID 70294698

About (2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol

(2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol (PubChem CID 70294698) has the molecular formula C37H45Cl2N5O4S and a molecular weight of 726.77 g/mol. Its IUPAC name is (2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol
• PubChem CID: 70294698
• Molecular Formula: C37H45Cl2N5O4S
• Molecular Weight: 726.77 g/mol
• Exact Mass: 725.26
• IUPAC Name: (2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol
• SMILES: C[C@H]1COCCN1C[C@H](O)Cn1nc(-c2ccc(Cl)c(C#CC3C=CC(CNCC4=CCC(Cl)C=C4)=CC3)c2)c2c1CCN(S(C)(=O)=O)C2
• InChI: InChI=1S/C37H45Cl2N5O4S/c1-26-25-48-18-17-42(26)22-33(45)23-44-36-15-16-43(49(2,46)47)24-34(36)37(41-44)31-11-14-35(39)30(19-31)10-7-27-3-5-28(6-4-27)20-40-21-29-8-12-32(38)13-9-29/h3,5-6,8-9,11-12,14,19,26-27,32-33,40,45H,4,13,15-18,20-25H2,1-2H3/t26-,27?,32?,33-/m0/s1
• InChIKey: NNXSFAARDJISOJ-AFFWBOHOSA-N
• XLogP: 4.54
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.77
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol (CID 70294698) is (2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol is C[C@H]1COCCN1C[C@H](O)Cn1nc(-c2ccc(Cl)c(C#CC3C=CC(CNCC4=CCC(Cl)C=C4)=CC3)c2)c2c1CCN(S(C)(=O)=O)C2.

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

The InChIKey is NNXSFAARDJISOJ-AFFWBOHOSA-N. The full InChI is InChI=1S/C37H45Cl2N5O4S/c1-26-25-48-18-17-42(26)22-33(45)23-44-36-15-16-43(49(2,46)47)24-34(36)37(41-44)31-11-14-35(39)30(19-31)10-7-27-3-5-28(6-4-27)20-40-21-29-8-12-32(38)13-9-29/h3,5-6,8-9,11-12,14,19,26-27,32-33,40,45H,4,13,15-18,20-25H2,1-2H3/t26-,27?,32?,33-/m0/s1.

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

(2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol has a molecular weight of 726.77 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[4-chloro-3-[2-[4-[[(4-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[(3S)-3-methylmorpholin-4-yl]propan-2-ol is sourced from PubChem (CID 70294698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).