2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol

C27H28F2N6O — CID 166626509

IUPAC2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@@H](CCC)c1ncccc1F
InChIInChI=1S/C27H28F2N6O/c1-6-8-21(25-19(28)9-7-10-30-25)35-22-13-17(26-15(2)32-33-34(26)5)20(29)12-18(22)24-23(35)11-16(14-31-24)27(3,4)36/h7,9-14,21,36H,6,8H2,1-5H3/t21-/m0/s1/i2D3
InChIKeyHBOUBVJSLHNSNT-YLBAAZJRSA-N
MW493.58 g/mol
LogP5.58
Rot. Bonds7

About 2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 166626509) has the molecular formula C27H28F2N6O and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID166626509
Molecular FormulaC27H28F2N6O
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@@H](CCC)c1ncccc1F
InChIInChI=1S/C27H28F2N6O/c1-6-8-21(25-19(28)9-7-10-30-25)35-22-13-17(26-15(2)32-33-34(26)5)20(29)12-18(22)24-23(35)11-16(14-31-24)27(3,4)36/h7,9-14,21,36H,6,8H2,1-5H3/t21-/m0/s1/i2D3
InChIKeyHBOUBVJSLHNSNT-YLBAAZJRSA-N
XLogP5.58
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 166626509) is 2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol is [2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@@H](CCC)c1ncccc1F.
What is the InChIKey of 2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is HBOUBVJSLHNSNT-YLBAAZJRSA-N. The full InChI is InChI=1S/C27H28F2N6O/c1-6-8-21(25-19(28)9-7-10-30-25)35-22-13-17(26-15(2)32-33-34(26)5)20(29)12-18(22)24-23(35)11-16(14-31-24)27(3,4)36/h7,9-14,21,36H,6,8H2,1-5H3/t21-/m0/s1/i2D3.
What are the key properties of 2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 493.58 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 166626509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).