(11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C48H53F4N11O3S2 — CID 123648008

About (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

(11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 123648008) has the molecular formula C48H53F4N11O3S2 and a molecular weight of 972.15 g/mol. Its IUPAC name is (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• PubChem CID: 123648008
• Molecular Formula: C48H53F4N11O3S2
• Molecular Weight: 972.15 g/mol
• Exact Mass: 971.37
• IUPAC Name: (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• SMILES: CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(C(C)(F)F)nc2)c1SC1CCCC1.CN1C(=O)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Sc2ccccc2)N2C[C@@H](CO)N=C12
• InChI: InChI=1S/C24H30F2N6OS.C24H23F2N5O2S/c1-14(2)17-13-31-20-19(21(33)30(4)23(31)28-17)22(34-16-7-5-6-8-16)32(29-20)12-15-9-10-18(27-11-15)24(3,25)26;1-24(25,26)16-10-8-15(9-11-16)12-31-22(34-18-6-4-3-5-7-18)19-20(28-31)30-13-17(14-32)27-23(30)29(2)21(19)33/h9-11,14,16-17H,5-8,12-13H2,1-4H3;3-11,17,32H,12-14H2,1-2H3/t2*17-/m00/s1
• InChIKey: DGVCHBZBLPUKAK-USPCTWCJSA-N
• XLogP: 8.58
• TPSA: 140.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.15
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The IUPAC name of (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 123648008) is (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

What is the SMILES notation for (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The canonical SMILES for (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(C(C)(F)F)nc2)c1SC1CCCC1.CN1C(=O)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Sc2ccccc2)N2C[C@@H](CO)N=C12.

What is the InChIKey of (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The InChIKey is DGVCHBZBLPUKAK-USPCTWCJSA-N. The full InChI is InChI=1S/C24H30F2N6OS.C24H23F2N5O2S/c1-14(2)17-13-31-20-19(21(33)30(4)23(31)28-17)22(34-16-7-5-6-8-16)32(29-20)12-15-9-10-18(27-11-15)24(3,25)26;1-24(25,26)16-10-8-15(9-11-16)12-31-22(34-18-6-4-3-5-7-18)19-20(28-31)30-13-17(14-32)27-23(30)29(2)21(19)33/h9-11,14,16-17H,5-8,12-13H2,1-4H3;3-11,17,32H,12-14H2,1-2H3/t2*17-/m00/s1.

What are the key properties of (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

(11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 972.15 g/mol, XLogP of 8.58, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 123648008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).