1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C100H82F22N16O12S4 — CID 160747469

About 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 160747469) has the molecular formula C100H82F22N16O12S4 and a molecular weight of 2246.08 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 160747469
• Molecular Formula: C100H82F22N16O12S4
• Molecular Weight: 2246.08 g/mol
• Exact Mass: 2244.48
• IUPAC Name: 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)CCc3cc(-c4cnc(C(F)(F)F)nc4)ncc3F)N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)CCc3ccc(F)c(-c4cnc(C(F)(F)F)nc4)c3)N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@@H]2[C@H](CN1S(=O)(=O)c1ccc(F)cc1)C2(F)F.O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H24F5N3O3S.C26H23F5N4O3S.C24H17F7N4O3S.C23H18F5N5O3S/c1-26(2)20-14-35(39(37,38)18-7-5-17(28)6-8-18)24(23(20)26)22(36)10-4-15-3-9-21(29)19(11-15)16-12-33-25(34-13-16)27(30,31)32;1-25(2)18-13-35(39(37,38)17-6-4-16(27)5-7-17)23(22(18)25)21(36)8-3-14-9-20(32-12-19(14)28)15-10-33-24(34-11-15)26(29,30)31;25-14-2-4-15(5-3-14)39(37,38)35-11-16-20(23(16,27)28)21(35)19(36)6-1-12-7-18(32-10-17(12)26)13-8-33-22(34-9-13)24(29,30)31;24-15-1-3-16(4-2-15)37(35,36)33-11-13-5-17(13)20(33)21(34)30-7-12-6-19(29-10-18(12)25)14-8-31-22(32-9-14)23(26,27)28/h3,5-9,11-13,20,23-24H,4,10,14H2,1-2H3;4-7,9-12,18,22-23H,3,8,13H2,1-2H3;2-5,7-10,16,20-21H,1,6,11H2;1-4,6,8-10,13,17,20H,5,7,11H2,(H,30,34)/t20-,23-,24+;18-,22-,23+;16-,20-,21+;13-,17-,20-/m0000/s1
• InChIKey: RWJJNFGMBMQTBM-WBTCJPQRSA-N
• XLogP: 17.42
• TPSA: 371.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2246.08
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 160747469) is 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)CCc3cc(-c4cnc(C(F)(F)F)nc4)ncc3F)N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)CCc3ccc(F)c(-c4cnc(C(F)(F)F)nc4)c3)N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@@H]2[C@H](CN1S(=O)(=O)c1ccc(F)cc1)C2(F)F.O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RWJJNFGMBMQTBM-WBTCJPQRSA-N. The full InChI is InChI=1S/C27H24F5N3O3S.C26H23F5N4O3S.C24H17F7N4O3S.C23H18F5N5O3S/c1-26(2)20-14-35(39(37,38)18-7-5-17(28)6-8-18)24(23(20)26)22(36)10-4-15-3-9-21(29)19(11-15)16-12-33-25(34-13-16)27(30,31)32;1-25(2)18-13-35(39(37,38)17-6-4-16(27)5-7-17)23(22(18)25)21(36)8-3-14-9-20(32-12-19(14)28)15-10-33-24(34-11-15)26(29,30)31;25-14-2-4-15(5-3-14)39(37,38)35-11-16-20(23(16,27)28)21(35)19(36)6-1-12-7-18(32-10-17(12)26)13-8-33-22(34-9-13)24(29,30)31;24-15-1-3-16(4-2-15)37(35,36)33-11-13-5-17(13)20(33)21(34)30-7-12-6-19(29-10-18(12)25)14-8-31-22(32-9-14)23(26,27)28/h3,5-9,11-13,20,23-24H,4,10,14H2,1-2H3;4-7,9-12,18,22-23H,3,8,13H2,1-2H3;2-5,7-10,16,20-21H,1,6,11H2;1-4,6,8-10,13,17,20H,5,7,11H2,(H,30,34)/t20-,23-,24+;18-,22-,23+;16-,20-,21+;13-,17-,20-/m0000/s1.

What are the key properties of 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 2246.08 g/mol, XLogP of 17.42, 27 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 160747469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).