1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone

C28H26F2N6O2 — CID 154022893

IUPAC1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)=O)cc1n2C(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C28H26F2N6O2/c1-15-27(35(3)34-33-15)19-13-23-20(12-22(19)30)25-24(11-18(14-32-25)16(2)37)36(23)28(17-6-9-38-10-7-17)26-21(29)5-4-8-31-26/h4-5,8,11-14,17,28H,6-7,9-10H2,1-3H3/i1D3
InChIKeyYWROARGUFIJZSD-FIBGUPNXSA-N
MW519.57 g/mol
LogP5.19
Rot. Bonds6

About 1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone

1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone (PubChem CID 154022893) has the molecular formula C28H26F2N6O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
PubChem CID154022893
Molecular FormulaC28H26F2N6O2
Molecular Weight519.57 g/mol
Exact Mass519.23
IUPAC Name1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)=O)cc1n2C(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C28H26F2N6O2/c1-15-27(35(3)34-33-15)19-13-23-20(12-22(19)30)25-24(11-18(14-32-25)16(2)37)36(23)28(17-6-9-38-10-7-17)26-21(29)5-4-8-31-26/h4-5,8,11-14,17,28H,6-7,9-10H2,1-3H3/i1D3
InChIKeyYWROARGUFIJZSD-FIBGUPNXSA-N
XLogP5.19
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone?
The IUPAC name of 1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone (CID 154022893) is 1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone.
What is the SMILES notation for 1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone?
The canonical SMILES for 1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone is [2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)=O)cc1n2C(c1ncccc1F)C1CCOCC1.
What is the InChIKey of 1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone?
The InChIKey is YWROARGUFIJZSD-FIBGUPNXSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-15-27(35(3)34-33-15)19-13-23-20(12-22(19)30)25-24(11-18(14-32-25)16(2)37)36(23)28(17-6-9-38-10-7-17)26-21(29)5-4-8-31-26/h4-5,8,11-14,17,28H,6-7,9-10H2,1-3H3/i1D3.
What are the key properties of 1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone?
1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone has a molecular weight of 519.57 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone is sourced from PubChem (CID 154022893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).