4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine

C120H124F17N21O5 — CID 158678537

About 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 158678537) has the molecular formula C120H124F17N21O5 and a molecular weight of 2263.42 g/mol. Its IUPAC name is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
• PubChem CID: 158678537
• Molecular Formula: C120H124F17N21O5
• Molecular Weight: 2263.42 g/mol
• Exact Mass: 2261.98
• IUPAC Name: 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
• SMILES: CC(C)(O)Cc1ccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(=O)[nH]c3)c2F)cc1.COc1nc(C)ccc1CCc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F.Cc1ccc(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3O)c2F)cn1.Cc1ccc(CNc2ncnc(N3CCCC3c3ccc(OC(F)(F)F)cc3)c2F)cn1
• InChI: InChI=1S/C28H32F3N3O.C25H27F3N4O.C23H23F3N4O.2C22H21F4N5O/c1-27(2,35)17-20-8-6-19(7-9-20)10-15-23-25(29)26(33-18-32-23)34-16-4-5-24(34)21-11-13-22(14-12-21)28(3,30)31;1-16-6-7-18(24(31-16)33-3)10-13-20-22(26)23(30-15-29-20)32-14-4-5-21(32)17-8-11-19(12-9-17)25(2,27)28;1-23(25,26)17-8-6-16(7-9-17)19-3-2-12-30(19)22-21(24)18(28-14-29-22)10-4-15-5-11-20(31)27-13-15;1-14-4-5-15(11-27-14)12-28-20-19(23)21(30-13-29-20)31-10-2-3-18(31)16-6-8-17(9-7-16)32-22(24,25)26;1-13-4-5-14(10-27-13)11-28-20-19(23)21(30-12-29-20)31-8-2-3-17(31)16-7-6-15(9-18(16)32)22(24,25)26/h6-9,11-14,18,24,35H,4-5,10,15-17H2,1-3H3;6-9,11-12,15,21H,4-5,10,13-14H2,1-3H3;5-9,11,13-14,19H,2-4,10,12H2,1H3,(H,27,31);4-9,11,13,18H,2-3,10,12H2,1H3,(H,28,29,30);4-7,9-10,12,17,32H,2-3,8,11H2,1H3,(H,28,29,30)
• InChIKey: IEVBXGPVGVXPQY-UHFFFAOYSA-N
• XLogP: 26.44
• TPSA: 299.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2263.42
LogP ≤ 5	26.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

The IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine (CID 158678537) is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine is CC(C)(O)Cc1ccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(=O)[nH]c3)c2F)cc1.COc1nc(C)ccc1CCc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F.Cc1ccc(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3O)c2F)cn1.Cc1ccc(CNc2ncnc(N3CCCC3c3ccc(OC(F)(F)F)cc3)c2F)cn1.

What is the InChIKey of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

The InChIKey is IEVBXGPVGVXPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O.C25H27F3N4O.C23H23F3N4O.2C22H21F4N5O/c1-27(2,35)17-20-8-6-19(7-9-20)10-15-23-25(29)26(33-18-32-23)34-16-4-5-24(34)21-11-13-22(14-12-21)28(3,30)31;1-16-6-7-18(24(31-16)33-3)10-13-20-22(26)23(30-15-29-20)32-14-4-5-21(32)17-8-11-19(12-9-17)25(2,27)28;1-23(25,26)17-8-6-16(7-9-17)19-3-2-12-30(19)22-21(24)18(28-14-29-22)10-4-15-5-11-20(31)27-13-15;1-14-4-5-15(11-27-14)12-28-20-19(23)21(30-13-29-20)31-10-2-3-18(31)16-6-8-17(9-7-16)32-22(24,25)26;1-13-4-5-14(10-27-13)11-28-20-19(23)21(30-12-29-20)31-8-2-3-17(31)16-7-6-15(9-18(16)32)22(24,25)26/h6-9,11-14,18,24,35H,4-5,10,15-17H2,1-3H3;6-9,11-12,15,21H,4-5,10,13-14H2,1-3H3;5-9,11,13-14,19H,2-4,10,12H2,1H3,(H,27,31);4-9,11,13,18H,2-3,10,12H2,1H3,(H,28,29,30);4-7,9-10,12,17,32H,2-3,8,11H2,1H3,(H,28,29,30).

What are the key properties of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 2263.42 g/mol, XLogP of 26.44, 32 rotatable bonds, 5 hydrogen bond donors, and 25 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-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 158678537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).