[3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate

C25H25F6IN6O3S2 — CID 151149105

About [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate

[3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate (PubChem CID 151149105) has the molecular formula C25H25F6IN6O3S2 and a molecular weight of 762.54 g/mol. Its IUPAC name is [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate
• PubChem CID: 151149105
• Molecular Formula: C25H25F6IN6O3S2
• Molecular Weight: 762.54 g/mol
• Exact Mass: 762.04
• IUPAC Name: [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate
• SMILES: CS(=O)(=O)Oc1ccc(I)c2c1CNC(c1csc(C3CCN(C=Cn4nc(C(F)(F)F)cc4C(F)(F)F)CC3)n1)NC2
• InChI: InChI=1S/C25H25F6IN6O3S2/c1-43(39,40)41-19-3-2-17(32)15-11-33-22(34-12-16(15)19)18-13-42-23(35-18)14-4-6-37(7-5-14)8-9-38-21(25(29,30)31)10-20(36-38)24(26,27)28/h2-3,8-10,13-14,22,33-34H,4-7,11-12H2,1H3
• InChIKey: MXVJLDFLFHGKNF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.54
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate?

The IUPAC name of [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate (CID 151149105) is [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate.

What is the SMILES notation for [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate?

The canonical SMILES for [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate is CS(=O)(=O)Oc1ccc(I)c2c1CNC(c1csc(C3CCN(C=Cn4nc(C(F)(F)F)cc4C(F)(F)F)CC3)n1)NC2.

What is the InChIKey of [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate?

The InChIKey is MXVJLDFLFHGKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6IN6O3S2/c1-43(39,40)41-19-3-2-17(32)15-11-33-22(34-12-16(15)19)18-13-42-23(35-18)14-4-6-37(7-5-14)8-9-38-21(25(29,30)31)10-20(36-38)24(26,27)28/h2-3,8-10,13-14,22,33-34H,4-7,11-12H2,1H3.

What are the key properties of [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate?

[3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate has a molecular weight of 762.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-iodo-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate is sourced from PubChem (CID 151149105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).