2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine

C23H25F4N5O2S — CID 178124456

About 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine

2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine (PubChem CID 178124456) has the molecular formula C23H25F4N5O2S and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine
• PubChem CID: 178124456
• Molecular Formula: C23H25F4N5O2S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.17
• IUPAC Name: 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine
• SMILES: Nc1nc(CN2c3cccc(C4CC4)c3CN(S(=O)(=O)C(F)(F)F)CC2C23CC(C2)C3)ncc1F
• InChI: InChI=1S/C23H25F4N5O2S/c24-17-9-29-20(30-21(17)28)12-32-18-3-1-2-15(14-4-5-14)16(18)10-31(35(33,34)23(25,26)27)11-19(32)22-6-13(7-22)8-22/h1-3,9,13-14,19H,4-8,10-12H2,(H2,28,29,30)
• InChIKey: MWYDFAUGUWVWPU-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine?

The IUPAC name of 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine (CID 178124456) is 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine.

What is the SMILES notation for 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine?

The canonical SMILES for 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine is Nc1nc(CN2c3cccc(C4CC4)c3CN(S(=O)(=O)C(F)(F)F)CC2C23CC(C2)C3)ncc1F.

What is the InChIKey of 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine?

The InChIKey is MWYDFAUGUWVWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O2S/c24-17-9-29-20(30-21(17)28)12-32-18-3-1-2-15(14-4-5-14)16(18)10-31(35(33,34)23(25,26)27)11-19(32)22-6-13(7-22)8-22/h1-3,9,13-14,19H,4-8,10-12H2,(H2,28,29,30).

What are the key properties of 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine?

2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine has a molecular weight of 511.55 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1-bicyclo[1.1.1]pentanyl)-6-cyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 178124456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).