2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol

C30H27F2N5O3 — CID 170446824

IUPAC2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol
SMILESCOc1cc(-c2cn(CC3(c4cc(C(C)(C)O)c(F)c(-c5ccc(F)cc5)n4)CCO3)nn2)cc2cccnc12
InChIInChI=1S/C30H27F2N5O3/c1-29(2,38)22-15-25(34-28(26(22)32)18-6-8-21(31)9-7-18)30(10-12-40-30)17-37-16-23(35-36-37)20-13-19-5-4-11-33-27(19)24(14-20)39-3/h4-9,11,13-16,38H,10,12,17H2,1-3H3
InChIKeyLYKZIZAUWVAYLO-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.39
Rot. Bonds7

About 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol

2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol (PubChem CID 170446824) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol
PubChem CID170446824
Molecular FormulaC30H27F2N5O3
Molecular Weight543.57 g/mol
Exact Mass543.21
IUPAC Name2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol
SMILESCOc1cc(-c2cn(CC3(c4cc(C(C)(C)O)c(F)c(-c5ccc(F)cc5)n4)CCO3)nn2)cc2cccnc12
InChIInChI=1S/C30H27F2N5O3/c1-29(2,38)22-15-25(34-28(26(22)32)18-6-8-21(31)9-7-18)30(10-12-40-30)17-37-16-23(35-36-37)20-13-19-5-4-11-33-27(19)24(14-20)39-3/h4-9,11,13-16,38H,10,12,17H2,1-3H3
InChIKeyLYKZIZAUWVAYLO-UHFFFAOYSA-N
XLogP5.39
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol (CID 170446824) is 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol is COc1cc(-c2cn(CC3(c4cc(C(C)(C)O)c(F)c(-c5ccc(F)cc5)n4)CCO3)nn2)cc2cccnc12.
What is the InChIKey of 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol?
The InChIKey is LYKZIZAUWVAYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-29(2,38)22-15-25(34-28(26(22)32)18-6-8-21(31)9-7-18)30(10-12-40-30)17-37-16-23(35-36-37)20-13-19-5-4-11-33-27(19)24(14-20)39-3/h4-9,11,13-16,38H,10,12,17H2,1-3H3.
What are the key properties of 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol?
2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol has a molecular weight of 543.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxetan-2-yl]-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 170446824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).