(3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C22H23F3N8O — CID 170529366

About (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

(3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 170529366) has the molecular formula C22H23F3N8O and a molecular weight of 475.49 g/mol. Its IUPAC name is (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

• Compound Name: (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
• PubChem CID: 170529366
• Molecular Formula: C22H23F3N8O
• Molecular Weight: 475.49 g/mol
• Exact Mass: 475.21
• IUPAC Name: (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
• SMILES: [2H]C([2H])([2H])N1c2nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc3c2N(CCC3)C(=O)[C@@H]1C
• InChI: InChI=1S/C22H23F3N8O/c1-13-20(34)33-7-3-4-16-18(33)19(31(13)2)30-21(29-16)27-9-15-10-28-32(12-15)11-14-5-6-17(26-8-14)22(23,24)25/h5-6,8,10,12-13H,3-4,7,9,11H2,1-2H3,(H,27,29,30)/t13-/m0/s1/i2D3
• InChIKey: OIHUNEBQBKSRSF-QAEJEAKPSA-N
• XLogP: 2.86
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

The IUPAC name of (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 170529366) is (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

What is the SMILES notation for (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

The canonical SMILES for (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is [2H]C([2H])([2H])N1c2nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc3c2N(CCC3)C(=O)[C@@H]1C.

What is the InChIKey of (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

The InChIKey is OIHUNEBQBKSRSF-QAEJEAKPSA-N. The full InChI is InChI=1S/C22H23F3N8O/c1-13-20(34)33-7-3-4-16-18(33)19(31(13)2)30-21(29-16)27-9-15-10-28-32(12-15)11-14-5-6-17(26-8-14)22(23,24)25/h5-6,8,10,12-13H,3-4,7,9,11H2,1-2H3,(H,27,29,30)/t13-/m0/s1/i2D3.

What are the key properties of (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

(3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 475.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 170529366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).