2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C28H31FN6O3 — CID 164626320

About 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 164626320) has the molecular formula C28H31FN6O3 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 164626320
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3cc(C)on3)C3CCOCC3)c2c1
• InChI: InChI=1S/C28H31FN6O3/c1-15-12-21(32-38-15)26(17-8-10-37-11-9-17)35-22-13-18(25-16(2)31-33-34(25)5)14-30-24(22)19-6-7-20(28(3,4)36)23(29)27(19)35/h6-7,12-14,17,26,36H,8-11H2,1-5H3/t26-/m0/s1/i2D3
• InChIKey: UUPBDBBRDHXXDR-SVJJMHFFSA-N
• XLogP: 4.97
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 164626320) is 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol is [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3cc(C)on3)C3CCOCC3)c2c1.

What is the InChIKey of 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is UUPBDBBRDHXXDR-SVJJMHFFSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-15-12-21(32-38-15)26(17-8-10-37-11-9-17)35-22-13-18(25-16(2)31-33-34(25)5)14-30-24(22)19-6-7-20(28(3,4)36)23(29)27(19)35/h6-7,12-14,17,26,36H,8-11H2,1-5H3/t26-/m0/s1/i2D3.

What are the key properties of 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 521.61 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 164626320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).