4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one

C27H27F2N5OS — CID 58456650

About 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one

4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one (PubChem CID 58456650) has the molecular formula C27H27F2N5OS and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
• PubChem CID: 58456650
• Molecular Formula: C27H27F2N5OS
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.19
• IUPAC Name: 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
• SMILES: CN1C(=O)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Sc2ccccc2)N2C1=NC1CCCCC12
• InChI: InChI=1S/C27H27F2N5OS/c1-27(28,29)18-14-12-17(13-15-18)16-33-25(36-19-8-4-3-5-9-19)22-23(31-33)34-21-11-7-6-10-20(21)30-26(34)32(2)24(22)35/h3-5,8-9,12-15,20-21H,6-7,10-11,16H2,1-2H3
• InChIKey: CHJAKKVBPYTWLC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 53.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The IUPAC name of 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one (CID 58456650) is 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one.

What is the SMILES notation for 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The canonical SMILES for 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Sc2ccccc2)N2C1=NC1CCCCC12.

What is the InChIKey of 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The InChIKey is CHJAKKVBPYTWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5OS/c1-27(28,29)18-14-12-17(13-15-18)16-33-25(36-19-8-4-3-5-9-19)22-23(31-33)34-21-11-7-6-10-20(21)30-26(34)32(2)24(22)35/h3-5,8-9,12-15,20-21H,6-7,10-11,16H2,1-2H3.

What are the key properties of 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one has a molecular weight of 507.61 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one is sourced from PubChem (CID 58456650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).