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

C28H29FN6O4S — CID 121422499

IUPAC5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H29FN6O4S/c1-16-27(34(2)33-32-16)18-12-22-26(31-15-18)24-21(13-19(40(4,36)37)14-23(24)38-3)35(22)28(17-7-10-39-11-8-17)25-20(29)6-5-9-30-25/h5-6,9,12-15,17,28H,7-8,10-11H2,1-4H3/i1D3
InChIKeyHKEFKWDBOKYANU-FIBGUPNXSA-N
MW567.66 g/mol
LogP4.26
Rot. Bonds7

About 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-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)triazol-4-yl]pyrido[3,2-b]indole (PubChem CID 121422499) has the molecular formula C28H29FN6O4S and a molecular weight of 567.66 g/mol. Its IUPAC name is 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
PubChem CID121422499
Molecular FormulaC28H29FN6O4S
Molecular Weight567.66 g/mol
Exact Mass567.21
IUPAC Name5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H29FN6O4S/c1-16-27(34(2)33-32-16)18-12-22-26(31-15-18)24-21(13-19(40(4,36)37)14-23(24)38-3)35(22)28(17-7-10-39-11-8-17)25-20(29)6-5-9-30-25/h5-6,9,12-15,17,28H,7-8,10-11H2,1-4H3/i1D3
InChIKeyHKEFKWDBOKYANU-FIBGUPNXSA-N
XLogP4.26
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US9725449, Example 81
CID 122686372
US9725449, Example 52
CID 122686553
US9725449, Example 50
CID 122686829
US9725449, Example 112
CID 122694839
US9725449, Example 62
CID 138403632
US9725449, Example 63
CID 138403633
US9725449, Example 64
CID 138403634
US9725449, Example 68
CID 138403635
US9725449, Example 70
CID 138403636
US9725449, Example 76
CID 138403639
US9725449, Example 77
CID 138403640
US9725449, Example 78
CID 138403641

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)triazol-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)triazol-4-yl]pyrido[3,2-b]indole (CID 121422499) is 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-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)triazol-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)triazol-4-yl]pyrido[3,2-b]indole is [2H]C([2H])([2H])c1nnn(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)triazol-4-yl]pyrido[3,2-b]indole?
The InChIKey is HKEFKWDBOKYANU-FIBGUPNXSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-16-27(34(2)33-32-16)18-12-22-26(31-15-18)24-21(13-19(40(4,36)37)14-23(24)38-3)35(22)28(17-7-10-39-11-8-17)25-20(29)6-5-9-30-25/h5-6,9,12-15,17,28H,7-8,10-11H2,1-4H3/i1D3.
What are the key properties of 5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-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)triazol-4-yl]pyrido[3,2-b]indole has a molecular weight of 567.66 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 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)triazol-4-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 121422499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).