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

C31H29F2N5O3 — CID 170446849

IUPAC2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxolan-2-yl]-4-pyridinyl]propan-2-ol
SMILESCOc1cc(-c2cn(CC3(c4cc(C(C)(C)O)c(F)c(-c5ccc(F)cc5)n4)CCCO3)nn2)cc2cccnc12
InChIInChI=1S/C31H29F2N5O3/c1-30(2,39)23-16-26(35-29(27(23)33)19-7-9-22(32)10-8-19)31(11-5-13-41-31)18-38-17-24(36-37-38)21-14-20-6-4-12-34-28(20)25(15-21)40-3/h4,6-10,12,14-17,39H,5,11,13,18H2,1-3H3
InChIKeyKKBGINNXNOZROV-UHFFFAOYSA-N
MW557.60 g/mol
LogP5.78
Rot. Bonds7

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

2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxolan-2-yl]-4-pyridinyl]propan-2-ol (PubChem CID 170446849) has the molecular formula C31H29F2N5O3 and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxolan-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]oxolan-2-yl]-4-pyridinyl]propan-2-ol
PubChem CID170446849
Molecular FormulaC31H29F2N5O3
Molecular Weight557.60 g/mol
Exact Mass557.22
IUPAC Name2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxolan-2-yl]-4-pyridinyl]propan-2-ol
SMILESCOc1cc(-c2cn(CC3(c4cc(C(C)(C)O)c(F)c(-c5ccc(F)cc5)n4)CCCO3)nn2)cc2cccnc12
InChIInChI=1S/C31H29F2N5O3/c1-30(2,39)23-16-26(35-29(27(23)33)19-7-9-22(32)10-8-19)31(11-5-13-41-31)18-38-17-24(36-37-38)21-14-20-6-4-12-34-28(20)25(15-21)40-3/h4,6-10,12,14-17,39H,5,11,13,18H2,1-3H3
InChIKeyKKBGINNXNOZROV-UHFFFAOYSA-N
XLogP5.78
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 55.78
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]oxolan-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]oxolan-2-yl]-4-pyridinyl]propan-2-ol (CID 170446849) is 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxolan-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]oxolan-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]oxolan-2-yl]-4-pyridinyl]propan-2-ol is COc1cc(-c2cn(CC3(c4cc(C(C)(C)O)c(F)c(-c5ccc(F)cc5)n4)CCCO3)nn2)cc2cccnc12.
What is the InChIKey of 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxolan-2-yl]-4-pyridinyl]propan-2-ol?
The InChIKey is KKBGINNXNOZROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O3/c1-30(2,39)23-16-26(35-29(27(23)33)19-7-9-22(32)10-8-19)31(11-5-13-41-31)18-38-17-24(36-37-38)21-14-20-6-4-12-34-28(20)25(15-21)40-3/h4,6-10,12,14-17,39H,5,11,13,18H2,1-3H3.
What are the key properties of 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxolan-2-yl]-4-pyridinyl]propan-2-ol?
2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxolan-2-yl]-4-pyridinyl]propan-2-ol has a molecular weight of 557.60 g/mol, XLogP of 5.78, 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]oxolan-2-yl]-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 170446849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).