5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole

C58H60F2N10O8S2 — CID 159443406

About 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole

5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole (PubChem CID 159443406) has the molecular formula C58H60F2N10O8S2 and a molecular weight of 1133.35 g/mol. Its IUPAC name is 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
• PubChem CID: 159443406
• Molecular Formula: C58H60F2N10O8S2
• Molecular Weight: 1133.35 g/mol
• Exact Mass: 1132.44
• IUPAC Name: 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
• SMILES: [2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.[2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/2C29H30FN5O4S/c2*1-17-28(34(2)16-33-17)19-12-23-27(32-15-19)25-22(13-20(40(4,36)37)14-24(25)38-3)35(23)29(18-7-10-39-11-8-18)26-21(30)6-5-9-31-26/h2*5-6,9,12-16,18,29H,7-8,10-11H2,1-4H3/i2*1D3
• InChIKey: LSLMCOARVLHRCY-RVWRRERJSA-N
• XLogP: 9.72
• TPSA: 202.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.35
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?

The IUPAC name of 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole (CID 159443406) is 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole.

What is the SMILES notation for 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?

The canonical SMILES for 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole is [2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.[2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.

What is the InChIKey of 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?

The InChIKey is LSLMCOARVLHRCY-RVWRRERJSA-N. The full InChI is InChI=1S/2C29H30FN5O4S/c2*1-17-28(34(2)16-33-17)19-12-23-27(32-15-19)25-22(13-20(40(4,36)37)14-24(25)38-3)35(23)29(18-7-10-39-11-8-18)26-21(30)6-5-9-31-26/h2*5-6,9,12-16,18,29H,7-8,10-11H2,1-4H3/i2*1D3.

What are the key properties of 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?

5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole has a molecular weight of 1133.35 g/mol, XLogP of 9.72, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 159443406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).