4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol

C96H110F13N17O6 — CID 159058206

About 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol (PubChem CID 159058206) has the molecular formula C96H110F13N17O6 and a molecular weight of 1845.02 g/mol. Its IUPAC name is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol
• PubChem CID: 159058206
• Molecular Formula: C96H110F13N17O6
• Molecular Weight: 1845.02 g/mol
• Exact Mass: 1843.86
• IUPAC Name: 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol
• SMILES: CN(C)C(=O)C1CCC(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)O1.COC1(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CCOCC1.COc1cc(CNc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)ccn1.Cc1nc(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)ccc1C(C)O
• InChI: InChI=1S/C25H31F3N4O2.C24H25F4N5O.C24H30F3N3O2.C23H24F3N5O/c1-25(27,28)17-8-6-16(7-9-17)20-5-4-14-32(20)23-22(26)19(29-15-30-23)12-10-18-11-13-21(34-18)24(33)31(2)3;1-14-19(15(2)34)10-9-18(32-14)12-29-22-21(25)23(31-13-30-22)33-11-3-4-20(33)16-5-7-17(8-6-16)24(26,27)28;1-23(26,27)18-7-5-17(6-8-18)20-4-3-13-30(20)22-21(25)19(28-16-29-22)9-10-24(31-2)11-14-32-15-12-24;1-23(25,26)17-7-5-16(6-8-17)18-4-3-11-31(18)22-20(24)21(29-14-30-22)28-13-15-9-10-27-19(12-15)32-2/h6-9,15,18,20-21H,4-5,10-14H2,1-3H3;5-10,13,15,20,34H,3-4,11-12H2,1-2H3,(H,29,30,31);5-8,16,20H,3-4,9-15H2,1-2H3;5-10,12,14,18H,3-4,11,13H2,1-2H3,(H,28,29,30)
• InChIKey: JYCYUDCOQWACMY-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 243.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.02
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol?

The IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol (CID 159058206) is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol.

What is the SMILES notation for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol?

The canonical SMILES for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol is CN(C)C(=O)C1CCC(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)O1.COC1(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CCOCC1.COc1cc(CNc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)ccn1.Cc1nc(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)ccc1C(C)O.

What is the InChIKey of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol?

The InChIKey is JYCYUDCOQWACMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2.C24H25F4N5O.C24H30F3N3O2.C23H24F3N5O/c1-25(27,28)17-8-6-16(7-9-17)20-5-4-14-32(20)23-22(26)19(29-15-30-23)12-10-18-11-13-21(34-18)24(33)31(2)3;1-14-19(15(2)34)10-9-18(32-14)12-29-22-21(25)23(31-13-30-22)33-11-3-4-20(33)16-5-7-17(8-6-16)24(26,27)28;1-23(26,27)18-7-5-17(6-8-18)20-4-3-13-30(20)22-21(25)19(28-16-29-22)9-10-24(31-2)11-14-32-15-12-24;1-23(25,26)17-7-5-16(6-8-17)18-4-3-11-31(18)22-20(24)21(29-14-30-22)28-13-15-9-10-27-19(12-15)32-2/h6-9,15,18,20-21H,4-5,10-14H2,1-3H3;5-10,13,15,20,34H,3-4,11-12H2,1-2H3,(H,29,30,31);5-8,16,20H,3-4,9-15H2,1-2H3;5-10,12,14,18H,3-4,11,13H2,1-2H3,(H,28,29,30).

What are the key properties of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol?

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol has a molecular weight of 1845.02 g/mol, XLogP of 20.26, 27 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol is sourced from PubChem (CID 159058206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).