[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone

C89H102F6N12O8 — CID 160940120

IUPAC[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone
SMILESC=C(C1CC(C)(O)C1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1.C=C(C1CC(O)(C(F)(F)F)C1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(CC)c3o2)C(C)(C)C1.C=C(c1n[nH]c(C)n1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1
InChIInChI=1S/C31H38FN3O3.C29H31F4N3O3.C29H33FN6O2/c1-19(21-16-31(7,37)17-21)34-12-13-35(30(5,6)18-34)28(36)26-15-25-27(38-26)23(29(2,3)4)14-24(33-25)20-8-10-22(32)11-9-20;1-5-18-12-22(19-6-8-21(30)9-7-19)34-23-13-24(39-25(18)23)26(37)36-11-10-35(16-27(36,3)4)17(2)20-14-28(38,15-20)29(31,32)33;1-17(26-31-18(2)33-34-26)35-12-13-36(29(6,7)16-35)27(37)24-15-23-25(38-24)21(28(3,4)5)14-22(32-23)19-8-10-20(30)11-9-19/h8-11,14-15,21,37H,1,12-13,16-18H2,2-7H3;6-9,12-13,20,38H,2,5,10-11,14-16H2,1,3-4H3;8-11,14-15H,1,12-13,16H2,2-7H3,(H,31,33,34)
InChIKeySUKAXFVZLFUVEB-UHFFFAOYSA-N
MW1581.86 g/mol
LogP17.66
Rot. Bonds13

About [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone

[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone (PubChem CID 160940120) has the molecular formula C89H102F6N12O8 and a molecular weight of 1581.86 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone
PubChem CID160940120
Molecular FormulaC89H102F6N12O8
Molecular Weight1581.86 g/mol
Exact Mass1580.78
IUPAC Name[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone
SMILESC=C(C1CC(C)(O)C1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1.C=C(C1CC(O)(C(F)(F)F)C1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(CC)c3o2)C(C)(C)C1.C=C(c1n[nH]c(C)n1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1
InChIInChI=1S/C31H38FN3O3.C29H31F4N3O3.C29H33FN6O2/c1-19(21-16-31(7,37)17-21)34-12-13-35(30(5,6)18-34)28(36)26-15-25-27(38-26)23(29(2,3)4)14-24(33-25)20-8-10-22(32)11-9-20;1-5-18-12-22(19-6-8-21(30)9-7-19)34-23-13-24(39-25(18)23)26(37)36-11-10-35(16-27(36,3)4)17(2)20-14-28(38,15-20)29(31,32)33;1-17(26-31-18(2)33-34-26)35-12-13-36(29(6,7)16-35)27(37)24-15-23-25(38-24)21(28(3,4)5)14-22(32-23)19-8-10-20(30)11-9-19/h8-11,14-15,21,37H,1,12-13,16-18H2,2-7H3;6-9,12-13,20,38H,2,5,10-11,14-16H2,1,3-4H3;8-11,14-15H,1,12-13,16H2,2-7H3,(H,31,33,34)
InChIKeySUKAXFVZLFUVEB-UHFFFAOYSA-N
XLogP17.66
TPSA230.77 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.86
LogP ≤ 517.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
CID 122573903
[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone
CID 134296597
[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
CID 134296599
[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 134296604
[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 134296607
4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one
CID 134296646
[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 134296965
[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone
CID 134297002
[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone
CID 134297003
[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
CID 134301943
[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 134301948
[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
CID 134302105

Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone (CID 160940120) is [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone is C=C(C1CC(C)(O)C1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1.C=C(C1CC(O)(C(F)(F)F)C1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(CC)c3o2)C(C)(C)C1.C=C(c1n[nH]c(C)n1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1.
What is the InChIKey of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone?
The InChIKey is SUKAXFVZLFUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3.C29H31F4N3O3.C29H33FN6O2/c1-19(21-16-31(7,37)17-21)34-12-13-35(30(5,6)18-34)28(36)26-15-25-27(38-26)23(29(2,3)4)14-24(33-25)20-8-10-22(32)11-9-20;1-5-18-12-22(19-6-8-21(30)9-7-19)34-23-13-24(39-25(18)23)26(37)36-11-10-35(16-27(36,3)4)17(2)20-14-28(38,15-20)29(31,32)33;1-17(26-31-18(2)33-34-26)35-12-13-36(29(6,7)16-35)27(37)24-15-23-25(38-24)21(28(3,4)5)14-22(32-23)19-8-10-20(30)11-9-19/h8-11,14-15,21,37H,1,12-13,16-18H2,2-7H3;6-9,12-13,20,38H,2,5,10-11,14-16H2,1,3-4H3;8-11,14-15H,1,12-13,16H2,2-7H3,(H,31,33,34).
What are the key properties of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone?
[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone has a molecular weight of 1581.86 g/mol, XLogP of 17.66, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone;[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-(3-hydroxy-3-methylcyclobutyl)ethenyl]-2,2-dimethylpiperazin-1-yl]methanone;[7-ethyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[4-[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]ethenyl]-2,2-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 160940120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).