1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone

C28H23F2N5O3 — CID 170435111

IUPAC1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone
SMILESCOc1cc(-c2cn(CC(=O)c3cc(C(C)(C)O)c(F)c(-c4ccc(F)cc4)n3)nn2)cc2cccnc12
InChIInChI=1S/C28H23F2N5O3/c1-28(2,37)20-13-21(32-27(25(20)30)16-6-8-19(29)9-7-16)23(36)15-35-14-22(33-34-35)18-11-17-5-4-10-31-26(17)24(12-18)38-3/h4-14,37H,15H2,1-3H3
InChIKeySZPXQFWWUBSAGS-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.95
Rot. Bonds7

About 1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone

1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone (PubChem CID 170435111) has the molecular formula C28H23F2N5O3 and a molecular weight of 515.52 g/mol. Its IUPAC name is 1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone
PubChem CID170435111
Molecular FormulaC28H23F2N5O3
Molecular Weight515.52 g/mol
Exact Mass515.18
IUPAC Name1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone
SMILESCOc1cc(-c2cn(CC(=O)c3cc(C(C)(C)O)c(F)c(-c4ccc(F)cc4)n3)nn2)cc2cccnc12
InChIInChI=1S/C28H23F2N5O3/c1-28(2,37)20-13-21(32-27(25(20)30)16-6-8-19(29)9-7-16)23(36)15-35-14-22(33-34-35)18-11-17-5-4-10-31-26(17)24(12-18)38-3/h4-14,37H,15H2,1-3H3
InChIKeySZPXQFWWUBSAGS-UHFFFAOYSA-N
XLogP4.95
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 168178083
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CID 170446824
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CID 170446849
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CID 122503423
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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone?
The IUPAC name of 1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone (CID 170435111) is 1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone?
The canonical SMILES for 1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone is COc1cc(-c2cn(CC(=O)c3cc(C(C)(C)O)c(F)c(-c4ccc(F)cc4)n3)nn2)cc2cccnc12.
What is the InChIKey of 1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone?
The InChIKey is SZPXQFWWUBSAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O3/c1-28(2,37)20-13-21(32-27(25(20)30)16-6-8-19(29)9-7-16)23(36)15-35-14-22(33-34-35)18-11-17-5-4-10-31-26(17)24(12-18)38-3/h4-14,37H,15H2,1-3H3.
What are the key properties of 1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone?
1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone has a molecular weight of 515.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]ethanone is sourced from PubChem (CID 170435111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).