2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole

C24H25F5N6S — CID 150647869

About 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole

2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole (PubChem CID 150647869) has the molecular formula C24H25F5N6S and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole
• PubChem CID: 150647869
• Molecular Formula: C24H25F5N6S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole
• SMILES: Fc1cccc2c1CNC(c1csc(C3CCN(C=Cn4nc(C(F)F)cc4C(F)F)CC3)n1)NC2
• InChI: InChI=1S/C24H25F5N6S/c25-17-3-1-2-15-11-30-23(31-12-16(15)17)19-13-36-24(32-19)14-4-6-34(7-5-14)8-9-35-20(22(28)29)10-18(33-35)21(26)27/h1-3,8-10,13-14,21-23,30-31H,4-7,11-12H2
• InChIKey: JBGKYKDQXNQTRW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 58.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole (CID 150647869) is 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole.

What is the SMILES notation for 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole?

The canonical SMILES for 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole is Fc1cccc2c1CNC(c1csc(C3CCN(C=Cn4nc(C(F)F)cc4C(F)F)CC3)n1)NC2.

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

The InChIKey is JBGKYKDQXNQTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N6S/c25-17-3-1-2-15-11-30-23(31-12-16(15)17)19-13-36-24(32-19)14-4-6-34(7-5-14)8-9-35-20(22(28)29)10-18(33-35)21(26)27/h1-3,8-10,13-14,21-23,30-31H,4-7,11-12H2.

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

2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole has a molecular weight of 524.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethenyl]piperidin-4-yl]-4-(6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-3-yl)-1,3-thiazole is sourced from PubChem (CID 150647869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).