[4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate

C30H28F3N5O6S2 — CID 66545761

About [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate

[4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 66545761) has the molecular formula C30H28F3N5O6S2 and a molecular weight of 675.71 g/mol. Its IUPAC name is [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate
• PubChem CID: 66545761
• Molecular Formula: C30H28F3N5O6S2
• Molecular Weight: 675.71 g/mol
• Exact Mass: 675.14
• IUPAC Name: [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate
• SMILES: COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H28F3N5O6S2/c1-36-20-35-16-25(36)19-37-18-24(14-21-3-6-27(7-4-21)44-46(41,42)30(31,32)33)38(17-23-13-22(15-34)5-12-29(23)37)45(39,40)28-10-8-26(43-2)9-11-28/h3-13,16,20,24H,14,17-19H2,1-2H3/t24-/m1/s1
• InChIKey: UWPNBUBRZHEORK-XMMPIXPASA-N
• XLogP: 4.35
• TPSA: 134.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.71
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate?

The IUPAC name of [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate (CID 66545761) is [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate is COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1.

What is the InChIKey of [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate?

The InChIKey is UWPNBUBRZHEORK-XMMPIXPASA-N. The full InChI is InChI=1S/C30H28F3N5O6S2/c1-36-20-35-16-25(36)19-37-18-24(14-21-3-6-27(7-4-21)44-46(41,42)30(31,32)33)38(17-23-13-22(15-34)5-12-29(23)37)45(39,40)28-10-8-26(43-2)9-11-28/h3-13,16,20,24H,14,17-19H2,1-2H3/t24-/m1/s1.

What are the key properties of [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate?

[4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 675.71 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 66545761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).