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

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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).