cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

C86H105F14N19O8 — CID 157309465

About cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 157309465) has the molecular formula C86H105F14N19O8 and a molecular weight of 1798.88 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 157309465
• Molecular Formula: C86H105F14N19O8
• Molecular Weight: 1798.88 g/mol
• Exact Mass: 1797.82
• IUPAC Name: cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
• SMILES: CC(F)(F)COc1ncccc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.CC(F)(F)c1cc[n+]([O-])cc1CCc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.CC(F)(F)c1cc[n+]([O-])cc1CCc1ncc(C(F)(F)F)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.CC(F)(F)c1cc[n+]([O-])cc1CCc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1
• InChI: InChI=1S/C22H27F5N4O2.C22H28F2N6O2.C22H27F2N5O2.C20H23F5N4O2/c1-20(2)10-14(5-6-17(20)32)29-19-16(22(25,26)27)11-28-18(30-19)7-4-13-12-31(33)9-8-15(13)21(3,23)24;1-21(2)9-16(6-7-17(21)31)29-18-15(10-25)12-28-20(30-18)27-11-14-5-4-8-26-19(14)32-13-22(3,23)24;1-21(2)10-16(5-6-18(21)30)27-20-15(11-25)12-26-19(28-20)7-4-14-13-29(31)9-8-17(14)22(3,23)24;1-18(2)14(8-15(18)30)27-17-13(20(23,24)25)9-26-16(28-17)5-4-11-10-29(31)7-6-12(11)19(3,21)22/h8-9,11-12,14,17,32H,4-7,10H2,1-3H3,(H,28,29,30);4-5,8,12,16-17,31H,6-7,9,11,13H2,1-3H3,(H2,27,28,29,30);8-9,12-13,16,18,30H,4-7,10H2,1-3H3,(H,26,27,28);6-7,9-10,14-15,30H,4-5,8H2,1-3H3,(H,26,27,28)/t14-,17+;16-,17+;16-,18+;14-,15+/m1111/s1
• InChIKey: BCWGRDCPWAXECM-DMVPEXIKSA-N
• XLogP: 14.95
• TPSA: 394.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1798.88
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 157309465) is cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is CC(F)(F)COc1ncccc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.CC(F)(F)c1cc[n+]([O-])cc1CCc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.CC(F)(F)c1cc[n+]([O-])cc1CCc1ncc(C(F)(F)F)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.CC(F)(F)c1cc[n+]([O-])cc1CCc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1.

What is the InChIKey of cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is BCWGRDCPWAXECM-DMVPEXIKSA-N. The full InChI is InChI=1S/C22H27F5N4O2.C22H28F2N6O2.C22H27F2N5O2.C20H23F5N4O2/c1-20(2)10-14(5-6-17(20)32)29-19-16(22(25,26)27)11-28-18(30-19)7-4-13-12-31(33)9-8-15(13)21(3,23)24;1-21(2)9-16(6-7-17(21)31)29-18-15(10-25)12-28-20(30-18)27-11-14-5-4-8-26-19(14)32-13-22(3,23)24;1-21(2)10-16(5-6-18(21)30)27-20-15(11-25)12-26-19(28-20)7-4-14-13-29(31)9-8-17(14)22(3,23)24;1-18(2)14(8-15(18)30)27-17-13(20(23,24)25)9-26-16(28-17)5-4-11-10-29(31)7-6-12(11)19(3,21)22/h8-9,11-12,14,17,32H,4-7,10H2,1-3H3,(H,28,29,30);4-5,8,12,16-17,31H,6-7,9,11,13H2,1-3H3,(H2,27,28,29,30);8-9,12-13,16,18,30H,4-7,10H2,1-3H3,(H,26,27,28);6-7,9-10,14-15,30H,4-5,8H2,1-3H3,(H,26,27,28)/t14-,17+;16-,17+;16-,18+;14-,15+/m1111/s1.

What are the key properties of cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1798.88 g/mol, XLogP of 14.95, 26 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157309465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).