(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

C36H32ClF3N10O4 — CID 178022091

About (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (PubChem CID 178022091) has the molecular formula C36H32ClF3N10O4 and a molecular weight of 764.18 g/mol. Its IUPAC name is (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

Molecular Properties

• Compound Name: (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• PubChem CID: 178022091
• Molecular Formula: C36H32ClF3N10O4
• Molecular Weight: 764.18 g/mol
• Exact Mass: 763.24
• IUPAC Name: (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• SMILES: [2H]C([2H])([2H])n1ccc2cc(-c3nc4n5c(c(N6CCN(C(=O)c7ncnc(C)c7O)CC6)c(=O)n4n3)[C@@H](C)C[C@H]5C(=O)Nc3ccc(C(F)(F)F)cc3Cl)ccc21
• InChI: InChI=1S/C36H32ClF3N10O4/c1-18-14-26(32(52)43-24-6-5-22(16-23(24)37)36(38,39)40)49-28(18)29(47-10-12-48(13-11-47)33(53)27-30(51)19(2)41-17-42-27)34(54)50-35(49)44-31(45-50)21-4-7-25-20(15-21)8-9-46(25)3/h4-9,15-18,26,51H,10-14H2,1-3H3,(H,43,52)/t18-,26-/m0/s1/i3D3
• InChIKey: FXAXHFRMIWIZGZ-QRQLUZDWSA-N
• XLogP: 5.18
• TPSA: 155.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.18
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The IUPAC name of (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (CID 178022091) is (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

What is the SMILES notation for (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The canonical SMILES for (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is [2H]C([2H])([2H])n1ccc2cc(-c3nc4n5c(c(N6CCN(C(=O)c7ncnc(C)c7O)CC6)c(=O)n4n3)[C@@H](C)C[C@H]5C(=O)Nc3ccc(C(F)(F)F)cc3Cl)ccc21.

What is the InChIKey of (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The InChIKey is FXAXHFRMIWIZGZ-QRQLUZDWSA-N. The full InChI is InChI=1S/C36H32ClF3N10O4/c1-18-14-26(32(52)43-24-6-5-22(16-23(24)37)36(38,39)40)49-28(18)29(47-10-12-48(13-11-47)33(53)27-30(51)19(2)41-17-42-27)34(54)50-35(49)44-31(45-50)21-4-7-25-20(15-21)8-9-46(25)3/h4-9,15-18,26,51H,10-14H2,1-3H3,(H,43,52)/t18-,26-/m0/s1/i3D3.

What are the key properties of (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide has a molecular weight of 764.18 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is sourced from PubChem (CID 178022091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).