[3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid

C29H28F3N7O2S2 — CID 175754850

About [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid

[3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid (PubChem CID 175754850) has the molecular formula C29H28F3N7O2S2 and a molecular weight of 627.72 g/mol. Its IUPAC name is [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid.

Molecular Properties

• Compound Name: [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid
• PubChem CID: 175754850
• Molecular Formula: C29H28F3N7O2S2
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.17
• IUPAC Name: [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid
• SMILES: Cc1csc(C2(CN(Cc3ccccc3)C(=O)O)C3CCN(c4cnc(Sc5cccnc5C(F)(F)F)c(N)n4)CC32)n1
• InChI: InChI=1S/C29H28F3N7O2S2/c1-17-15-42-26(36-17)28(16-39(27(40)41)13-18-6-3-2-4-7-18)19-9-11-38(14-20(19)28)22-12-35-25(24(33)37-22)43-21-8-5-10-34-23(21)29(30,31)32/h2-8,10,12,15,19-20H,9,11,13-14,16H2,1H3,(H2,33,37)(H,40,41)
• InChIKey: XLQZARFZLVTWRB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid?

The IUPAC name of [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid (CID 175754850) is [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid.

What is the SMILES notation for [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid?

The canonical SMILES for [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid is Cc1csc(C2(CN(Cc3ccccc3)C(=O)O)C3CCN(c4cnc(Sc5cccnc5C(F)(F)F)c(N)n4)CC32)n1.

What is the InChIKey of [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid?

The InChIKey is XLQZARFZLVTWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2S2/c1-17-15-42-26(36-17)28(16-39(27(40)41)13-18-6-3-2-4-7-18)19-9-11-38(14-20(19)28)22-12-35-25(24(33)37-22)43-21-8-5-10-34-23(21)29(30,31)32/h2-8,10,12,15,19-20H,9,11,13-14,16H2,1H3,(H2,33,37)(H,40,41).

What are the key properties of [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid?

[3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid has a molecular weight of 627.72 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl-benzylcarbamic acid is sourced from PubChem (CID 175754850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).