3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane

C78H69F16N13O9S3 — CID 159726302

IUPAC3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane
SMILESC.CC(F)(F)c1ncc(-c2cc(CCC(=O)[C@@H]3[C@H]4C[C@H]4CN3S(=O)(=O)c3ccc(F)cc3)nc(C3CC3)n2)cn1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H26F3N5O3S.C25H19F7N4O3S.C25H20F6N4O3S.CH4/c1-27(29,30)26-31-12-17(13-32-26)22-11-19(33-25(34-22)15-2-3-15)6-9-23(36)24-21-10-16(21)14-35(24)39(37,38)20-7-4-18(28)5-8-20;26-16-2-4-17(5-3-16)40(38,39)36-12-14-7-18(14)22(36)21(37)6-1-13-8-20(33-11-19(13)24(27,28)29)15-9-34-23(35-10-15)25(30,31)32;26-16-2-4-17(5-3-16)39(37,38)35-12-14-7-18(14)22(35)21(36)6-1-13-8-20(32-11-19(13)23(27)28)15-9-33-24(34-10-15)25(29,30)31;/h4-5,7-8,11-13,15-16,21,24H,2-3,6,9-10,14H2,1H3;2-5,8-11,14,18,22H,1,6-7,12H2;2-5,8-11,14,18,22-23H,1,6-7,12H2;1H4/t16-,21-,24-;2*14-,18-,22-;/m000./s1
InChIKeyNARGYPJUFBHKGZ-TYLIXUBQSA-N
MW1732.66 g/mol
LogP14.68
Rot. Bonds24

About 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane

3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane (PubChem CID 159726302) has the molecular formula C78H69F16N13O9S3 and a molecular weight of 1732.66 g/mol. Its IUPAC name is 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane.

Molecular Properties

Compound Name3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane
PubChem CID159726302
Molecular FormulaC78H69F16N13O9S3
Molecular Weight1732.66 g/mol
Exact Mass1731.42
IUPAC Name3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane
SMILESC.CC(F)(F)c1ncc(-c2cc(CCC(=O)[C@@H]3[C@H]4C[C@H]4CN3S(=O)(=O)c3ccc(F)cc3)nc(C3CC3)n2)cn1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H26F3N5O3S.C25H19F7N4O3S.C25H20F6N4O3S.CH4/c1-27(29,30)26-31-12-17(13-32-26)22-11-19(33-25(34-22)15-2-3-15)6-9-23(36)24-21-10-16(21)14-35(24)39(37,38)20-7-4-18(28)5-8-20;26-16-2-4-17(5-3-16)40(38,39)36-12-14-7-18(14)22(36)21(37)6-1-13-8-20(33-11-19(13)24(27,28)29)15-9-34-23(35-10-15)25(30,31)32;26-16-2-4-17(5-3-16)39(37,38)35-12-14-7-18(14)22(35)21(36)6-1-13-8-20(32-11-19(13)23(27)28)15-9-33-24(34-10-15)25(29,30)31;/h4-5,7-8,11-13,15-16,21,24H,2-3,6,9-10,14H2,1H3;2-5,8-11,14,18,22H,1,6-7,12H2;2-5,8-11,14,18,22-23H,1,6-7,12H2;1H4/t16-,21-,24-;2*14-,18-,22-;/m000./s1
InChIKeyNARGYPJUFBHKGZ-TYLIXUBQSA-N
XLogP14.68
TPSA292.25 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms119
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.66
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane?
The IUPAC name of 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane (CID 159726302) is 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane.
What is the SMILES notation for 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane?
The canonical SMILES for 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane is C.CC(F)(F)c1ncc(-c2cc(CCC(=O)[C@@H]3[C@H]4C[C@H]4CN3S(=O)(=O)c3ccc(F)cc3)nc(C3CC3)n2)cn1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane?
The InChIKey is NARGYPJUFBHKGZ-TYLIXUBQSA-N. The full InChI is InChI=1S/C27H26F3N5O3S.C25H19F7N4O3S.C25H20F6N4O3S.CH4/c1-27(29,30)26-31-12-17(13-32-26)22-11-19(33-25(34-22)15-2-3-15)6-9-23(36)24-21-10-16(21)14-35(24)39(37,38)20-7-4-18(28)5-8-20;26-16-2-4-17(5-3-16)40(38,39)36-12-14-7-18(14)22(36)21(37)6-1-13-8-20(33-11-19(13)24(27,28)29)15-9-34-23(35-10-15)25(30,31)32;26-16-2-4-17(5-3-16)39(37,38)35-12-14-7-18(14)22(35)21(36)6-1-13-8-20(32-11-19(13)23(27)28)15-9-33-24(34-10-15)25(29,30)31;/h4-5,7-8,11-13,15-16,21,24H,2-3,6,9-10,14H2,1H3;2-5,8-11,14,18,22H,1,6-7,12H2;2-5,8-11,14,18,22-23H,1,6-7,12H2;1H4/t16-,21-,24-;2*14-,18-,22-;/m000./s1.
What are the key properties of 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane?
3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane has a molecular weight of 1732.66 g/mol, XLogP of 14.68, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopropyl-6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane is sourced from PubChem (CID 159726302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).