[1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane

C91H101F12N11O19S4 — CID 160845731

IUPAC[1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane
SMILESC.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2coc(C3CC3)n2)C1)C(C)(F)F.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nccc(C3CC3)n2)C1)C(C)(F)F.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1)C(C)(F)F.CC1(C)Cc2cc(S(C)(=O)=O)cc(C(=O)N3CC4CC4(c4noc(C(F)(F)F)n4)C3)c2O1
InChIInChI=1S/C24H27F2N3O4S.C23H24F5N3O5S.C23H26F2N2O5S.C20H20F3N3O5S.CH4/c1-14(23(2,25)26)33-20-7-6-17(34(3,31)32)10-18(20)21(30)29-12-16-11-24(16,13-29)22-27-9-8-19(28-22)15-4-5-15;1-12(20(2,24)25)35-16-5-4-14(37(3,33)34)8-15(16)17(32)31-10-13-9-21(13,11-31)18-29-19(36-30-18)22(6-7-22)23(26,27)28;1-13(22(2,24)25)32-18-7-6-16(33(3,29)30)8-17(18)21(28)27-10-15-9-23(15,12-27)19-11-31-20(26-19)14-4-5-14;1-18(2)6-10-4-12(32(3,28)29)5-13(14(10)30-18)15(27)26-8-11-7-19(11,9-26)16-24-17(31-25-16)20(21,22)23;/h6-10,14-16H,4-5,11-13H2,1-3H3;4-5,8,12-13H,6-7,9-11H2,1-3H3;6-8,11,13-15H,4-5,9-10,12H2,1-3H3;4-5,11H,6-9H2,1-3H3;1H4
InChIKeySIPRMBUSOWYRFR-UHFFFAOYSA-N
MW2009.11 g/mol
LogP14.54
Rot. Bonds24

About [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane

[1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane (PubChem CID 160845731) has the molecular formula C91H101F12N11O19S4 and a molecular weight of 2009.11 g/mol. Its IUPAC name is [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane.

Molecular Properties

Compound Name[1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane
PubChem CID160845731
Molecular FormulaC91H101F12N11O19S4
Molecular Weight2009.11 g/mol
Exact Mass2007.60
IUPAC Name[1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane
SMILESC.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2coc(C3CC3)n2)C1)C(C)(F)F.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nccc(C3CC3)n2)C1)C(C)(F)F.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1)C(C)(F)F.CC1(C)Cc2cc(S(C)(=O)=O)cc(C(=O)N3CC4CC4(c4noc(C(F)(F)F)n4)C3)c2O1
InChIInChI=1S/C24H27F2N3O4S.C23H24F5N3O5S.C23H26F2N2O5S.C20H20F3N3O5S.CH4/c1-14(23(2,25)26)33-20-7-6-17(34(3,31)32)10-18(20)21(30)29-12-16-11-24(16,13-29)22-27-9-8-19(28-22)15-4-5-15;1-12(20(2,24)25)35-16-5-4-14(37(3,33)34)8-15(16)17(32)31-10-13-9-21(13,11-31)18-29-19(36-30-18)22(6-7-22)23(26,27)28;1-13(22(2,24)25)32-18-7-6-16(33(3,29)30)8-17(18)21(28)27-10-15-9-23(15,12-27)19-11-31-20(26-19)14-4-5-14;1-18(2)6-10-4-12(32(3,28)29)5-13(14(10)30-18)15(27)26-8-11-7-19(11,9-26)16-24-17(31-25-16)20(21,22)23;/h6-10,14-16H,4-5,11-13H2,1-3H3;4-5,8,12-13H,6-7,9-11H2,1-3H3;6-8,11,13-15H,4-5,9-10,12H2,1-3H3;4-5,11H,6-9H2,1-3H3;1H4
InChIKeySIPRMBUSOWYRFR-UHFFFAOYSA-N
XLogP14.54
TPSA384.37 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002009.11
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane?
The IUPAC name of [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane (CID 160845731) is [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane.
What is the SMILES notation for [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane?
The canonical SMILES for [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane is C.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2coc(C3CC3)n2)C1)C(C)(F)F.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nccc(C3CC3)n2)C1)C(C)(F)F.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1)C(C)(F)F.CC1(C)Cc2cc(S(C)(=O)=O)cc(C(=O)N3CC4CC4(c4noc(C(F)(F)F)n4)C3)c2O1.
What is the InChIKey of [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane?
The InChIKey is SIPRMBUSOWYRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O4S.C23H24F5N3O5S.C23H26F2N2O5S.C20H20F3N3O5S.CH4/c1-14(23(2,25)26)33-20-7-6-17(34(3,31)32)10-18(20)21(30)29-12-16-11-24(16,13-29)22-27-9-8-19(28-22)15-4-5-15;1-12(20(2,24)25)35-16-5-4-14(37(3,33)34)8-15(16)17(32)31-10-13-9-21(13,11-31)18-29-19(36-30-18)22(6-7-22)23(26,27)28;1-13(22(2,24)25)32-18-7-6-16(33(3,29)30)8-17(18)21(28)27-10-15-9-23(15,12-27)19-11-31-20(26-19)14-4-5-14;1-18(2)6-10-4-12(32(3,28)29)5-13(14(10)30-18)15(27)26-8-11-7-19(11,9-26)16-24-17(31-25-16)20(21,22)23;/h6-10,14-16H,4-5,11-13H2,1-3H3;4-5,8,12-13H,6-7,9-11H2,1-3H3;6-8,11,13-15H,4-5,9-10,12H2,1-3H3;4-5,11H,6-9H2,1-3H3;1H4.
What are the key properties of [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane?
[1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane has a molecular weight of 2009.11 g/mol, XLogP of 14.54, 24 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclopropyl-1,3-oxazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[1-(4-cyclopropylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]methanone;[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;methane is sourced from PubChem (CID 160845731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).