[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate

C26H29F5N6O4S2 — CID 150779544

About [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate

[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate (PubChem CID 150779544) has the molecular formula C26H29F5N6O4S2 and a molecular weight of 648.68 g/mol. Its IUPAC name is [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate
• PubChem CID: 150779544
• Molecular Formula: C26H29F5N6O4S2
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.16
• IUPAC Name: [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate
• SMILES: CC(C(=O)N1CCC(c2nc(C3NCc4c(F)ccc(OS(C)(=O)=O)c4CN3)cs2)CC1)n1nc(C(F)F)cc1C(F)F
• InChI: InChI=1S/C26H29F5N6O4S2/c1-13(37-20(23(30)31)9-18(35-37)22(28)29)26(38)36-7-5-14(6-8-36)25-34-19(12-42-25)24-32-10-15-16(11-33-24)21(4-3-17(15)27)41-43(2,39)40/h3-4,9,12-14,22-24,32-33H,5-8,10-11H2,1-2H3
• InChIKey: KBOSZTLEPLFXMD-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate (CID 150779544) is [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-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(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate?

The canonical SMILES for [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate is CC(C(=O)N1CCC(c2nc(C3NCc4c(F)ccc(OS(C)(=O)=O)c4CN3)cs2)CC1)n1nc(C(F)F)cc1C(F)F.

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

The InChIKey is KBOSZTLEPLFXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N6O4S2/c1-13(37-20(23(30)31)9-18(35-37)22(28)29)26(38)36-7-5-14(6-8-36)25-34-19(12-42-25)24-32-10-15-16(11-33-24)21(4-3-17(15)27)41-43(2,39)40/h3-4,9,12-14,22-24,32-33H,5-8,10-11H2,1-2H3.

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

[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate has a molecular weight of 648.68 g/mol, XLogP of 4.55, 8 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(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate is sourced from PubChem (CID 150779544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).