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

C26H29F3N8O4 — CID 167053281

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

(3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 167053281) has the molecular formula C26H29F3N8O4 and a molecular weight of 574.56 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]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-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
• PubChem CID: 167053281
• Molecular Formula: C26H29F3N8O4
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.23
• IUPAC Name: (3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
• SMILES: CN1c2nc(NCc3ccc(Oc4cc(C(F)(F)F)nn4C4CCOC4)nc3)nc3c2N(CCC3)C(=O)[C@]1(C)CO
• InChI: InChI=1S/C26H29F3N8O4/c1-25(14-38)23(39)36-8-3-4-17-21(36)22(35(25)2)33-24(32-17)31-12-15-5-6-19(30-11-15)41-20-10-18(26(27,28)29)34-37(20)16-7-9-40-13-16/h5-6,10-11,16,38H,3-4,7-9,12-14H2,1-2H3,(H,31,32,33)/t16?,25-/m0/s1
• InChIKey: DLZJIIJLOQRRCJ-JIKORUOASA-N
• XLogP: 2.93
• TPSA: 130.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]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-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 167053281) is (3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]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-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]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-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is CN1c2nc(NCc3ccc(Oc4cc(C(F)(F)F)nn4C4CCOC4)nc3)nc3c2N(CCC3)C(=O)[C@]1(C)CO.

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

The InChIKey is DLZJIIJLOQRRCJ-JIKORUOASA-N. The full InChI is InChI=1S/C26H29F3N8O4/c1-25(14-38)23(39)36-8-3-4-17-21(36)22(35(25)2)33-24(32-17)31-12-15-5-6-19(30-11-15)41-20-10-18(26(27,28)29)34-37(20)16-7-9-40-13-16/h5-6,10-11,16,38H,3-4,7-9,12-14H2,1-2H3,(H,31,32,33)/t16?,25-/m0/s1.

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

(3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 574.56 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 167053281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).