7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C23H28F3N5O2S — CID 175901312

About 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 175901312) has the molecular formula C23H28F3N5O2S and a molecular weight of 495.57 g/mol. Its IUPAC name is 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

• Compound Name: 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
• PubChem CID: 175901312
• Molecular Formula: C23H28F3N5O2S
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.19
• IUPAC Name: 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
• SMILES: CC(C)n1nc(-c2cncc(C(F)(F)F)c2)nc1C1C2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@H]21
• InChI: InChI=1S/C23H28F3N5O2S/c1-13(2)31-21(28-20(29-31)14-5-15(9-27-8-14)23(24,25)26)19-17-6-16(7-18(17)19)30-4-3-22(10-30)11-34(32,33)12-22/h5,8-9,13,16-19H,3-4,6-7,10-12H2,1-2H3/t16?,17-,18?,19?/m1/s1
• InChIKey: VIOJHPOSYKUIMG-WNWFYTGBSA-N
• XLogP: 3.55
• TPSA: 80.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

The IUPAC name of 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 175901312) is 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

What is the SMILES notation for 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

The canonical SMILES for 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)n1nc(-c2cncc(C(F)(F)F)c2)nc1C1C2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@H]21.

What is the InChIKey of 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

The InChIKey is VIOJHPOSYKUIMG-WNWFYTGBSA-N. The full InChI is InChI=1S/C23H28F3N5O2S/c1-13(2)31-21(28-20(29-31)14-5-15(9-27-8-14)23(24,25)26)19-17-6-16(7-18(17)19)30-4-3-22(10-30)11-34(32,33)12-22/h5,8-9,13,16-19H,3-4,6-7,10-12H2,1-2H3/t16?,17-,18?,19?/m1/s1.

What are the key properties of 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 495.57 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 175901312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).