2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C56H56F6N10O2 — CID 158858327

IUPAC2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1
InChIInChI=1S/2C28H28F3N5O/c2*1-17-26(35(4)16-34-17)18-13-24-25(33-15-18)20-9-8-19(27(2,3)37)14-23(20)36(24)22(10-11-28(29,30)31)21-7-5-6-12-32-21/h2*5-9,12-16,22,37H,10-11H2,1-4H3
InChIKeyJAIOEBSBNPGPBC-UHFFFAOYSA-N
MW1015.12 g/mol
LogP12.91
Rot. Bonds12

About 2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 158858327) has the molecular formula C56H56F6N10O2 and a molecular weight of 1015.12 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID158858327
Molecular FormulaC56H56F6N10O2
Molecular Weight1015.12 g/mol
Exact Mass1014.45
IUPAC Name2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1
InChIInChI=1S/2C28H28F3N5O/c2*1-17-26(35(4)16-34-17)18-13-24-25(33-15-18)20-9-8-19(27(2,3)37)14-23(20)36(24)22(10-11-28(29,30)31)21-7-5-6-12-32-21/h2*5-9,12-16,22,37H,10-11H2,1-4H3
InChIKeyJAIOEBSBNPGPBC-UHFFFAOYSA-N
XLogP12.91
TPSA137.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.12
LogP ≤ 512.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

US10214546, Example 62
CID 121464690
US10214546, Example 63
CID 121464692
US10112941, Example 357
CID 118201202
US10112941, Example 292
CID 118201278
[3-[1-(6-Ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol
CID 58159668
1-[14-(Fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 71007692
1-(14-Methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 71007767
1-(14-Methyl-6,10,12,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 71007939
1-[14-(Fluoromethyl)-6,10,12,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 71008006
2-[5-[(4-Fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659439
2-[3-(3,5-Dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659440
2-[3-(3,5-Dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122675749

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 158858327) is 2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is JAIOEBSBNPGPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H28F3N5O/c2*1-17-26(35(4)16-34-17)18-13-24-25(33-15-18)20-9-8-19(27(2,3)37)14-23(20)36(24)22(10-11-28(29,30)31)21-7-5-6-12-32-21/h2*5-9,12-16,22,37H,10-11H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 1015.12 g/mol, XLogP of 12.91, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylimidazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 158858327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).