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

C32H31F2N5O3 — CID 170439686

IUPAC2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxan-2-yl]-4-pyridinyl]propan-2-ol
SMILESCOc1cc(-c2cn(CC3(c4cc(C(C)(C)O)c(F)c(-c5ccc(F)cc5)n4)CCCCO3)nn2)cc2cccnc12
InChIInChI=1S/C32H31F2N5O3/c1-31(2,40)24-17-27(36-30(28(24)34)20-8-10-23(33)11-9-20)32(12-4-5-14-42-32)19-39-18-25(37-38-39)22-15-21-7-6-13-35-29(21)26(16-22)41-3/h6-11,13,15-18,40H,4-5,12,14,19H2,1-3H3
InChIKeyPVPLAVZGRINAIB-UHFFFAOYSA-N
MW571.63 g/mol
LogP6.17
Rot. Bonds7

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

2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxan-2-yl]-4-pyridinyl]propan-2-ol (PubChem CID 170439686) has the molecular formula C32H31F2N5O3 and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxan-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]oxan-2-yl]-4-pyridinyl]propan-2-ol
PubChem CID170439686
Molecular FormulaC32H31F2N5O3
Molecular Weight571.63 g/mol
Exact Mass571.24
IUPAC Name2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxan-2-yl]-4-pyridinyl]propan-2-ol
SMILESCOc1cc(-c2cn(CC3(c4cc(C(C)(C)O)c(F)c(-c5ccc(F)cc5)n4)CCCCO3)nn2)cc2cccnc12
InChIInChI=1S/C32H31F2N5O3/c1-31(2,40)24-17-27(36-30(28(24)34)20-8-10-23(33)11-9-20)32(12-4-5-14-42-32)19-39-18-25(37-38-39)22-15-21-7-6-13-35-29(21)26(16-22)41-3/h6-11,13,15-18,40H,4-5,12,14,19H2,1-3H3
InChIKeyPVPLAVZGRINAIB-UHFFFAOYSA-N
XLogP6.17
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 56.17
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]oxan-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]oxan-2-yl]-4-pyridinyl]propan-2-ol (CID 170439686) is 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxan-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]oxan-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]oxan-2-yl]-4-pyridinyl]propan-2-ol is COc1cc(-c2cn(CC3(c4cc(C(C)(C)O)c(F)c(-c5ccc(F)cc5)n4)CCCCO3)nn2)cc2cccnc12.
What is the InChIKey of 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxan-2-yl]-4-pyridinyl]propan-2-ol?
The InChIKey is PVPLAVZGRINAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O3/c1-31(2,40)24-17-27(36-30(28(24)34)20-8-10-23(33)11-9-20)32(12-4-5-14-42-32)19-39-18-25(37-38-39)22-15-21-7-6-13-35-29(21)26(16-22)41-3/h6-11,13,15-18,40H,4-5,12,14,19H2,1-3H3.
What are the key properties of 2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxan-2-yl]-4-pyridinyl]propan-2-ol?
2-[3-fluoro-2-(4-fluorophenyl)-6-[2-[[4-(8-methoxyquinolin-6-yl)triazol-1-yl]methyl]oxan-2-yl]-4-pyridinyl]propan-2-ol has a molecular weight of 571.63 g/mol, XLogP of 6.17, 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]oxan-2-yl]-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 170439686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).