(9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C46H52F3N11S — CID 177266701

About (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

(9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 177266701) has the molecular formula C46H52F3N11S and a molecular weight of 848.06 g/mol. Its IUPAC name is (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 177266701
• Molecular Formula: C46H52F3N11S
• Molecular Weight: 848.06 g/mol
• Exact Mass: 847.41
• IUPAC Name: (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CCC(CN4CCN(c5ccc([C@@H]6c7ccc8[nH]ncc8c7C[C@@H](C)N6CC(F)(F)F)nc5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C46H52F3N11S/c1-27-22-37-36(11-13-39-38(37)24-51-54-39)43(59(27)26-46(47,48)49)40-12-10-35(23-50-40)58-20-18-56(19-21-58)25-32-14-16-57(17-15-32)34-8-6-33(7-9-34)42-41-28(2)30(4)61-45(41)60-31(5)53-55-44(60)29(3)52-42/h6-13,23-24,27,29,32,43H,14-22,25-26H2,1-5H3,(H,51,54)/t27-,29+,43+/m1/s1
• InChIKey: CEFVLDYYSIMWJJ-UMLQCUAQSA-N
• XLogP: 8.37
• TPSA: 97.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.06
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 177266701) is (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

What is the SMILES notation for (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1sc2c(c1C)C(c1ccc(N3CCC(CN4CCN(c5ccc([C@@H]6c7ccc8[nH]ncc8c7C[C@@H](C)N6CC(F)(F)F)nc5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is CEFVLDYYSIMWJJ-UMLQCUAQSA-N. The full InChI is InChI=1S/C46H52F3N11S/c1-27-22-37-36(11-13-39-38(37)24-51-54-39)43(59(27)26-46(47,48)49)40-12-10-35(23-50-40)58-20-18-56(19-21-58)25-32-14-16-57(17-15-32)34-8-6-33(7-9-34)42-41-28(2)30(4)61-45(41)60-31(5)53-55-44(60)29(3)52-42/h6-13,23-24,27,29,32,43H,14-22,25-26H2,1-5H3,(H,51,54)/t27-,29+,43+/m1/s1.

What are the key properties of (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

(9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 848.06 g/mol, XLogP of 8.37, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 177266701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).