4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid

C96H88F12N16O9 — CID 160812699

About 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid

4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid (PubChem CID 160812699) has the molecular formula C96H88F12N16O9 and a molecular weight of 1837.84 g/mol. Its IUPAC name is 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid
• PubChem CID: 160812699
• Molecular Formula: C96H88F12N16O9
• Molecular Weight: 1837.84 g/mol
• Exact Mass: 1836.67
• IUPAC Name: 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid
• SMILES: CC(F)(F)c1ccc(C2CCCN2c2ncnc(OCc3ccc(CC(N)=O)cc3)c2F)cn1.CC(F)(F)c1ccc(CNc2ncnc(OCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(COc2ncnc(OCc3ccc(Cn4ccnc4)cc3)c2F)cc1.O=C(O)Cc1ccc(Cn2ccc3c(N4CCCC4c4ccc(C(F)(F)F)cc4)ncnc32)cc1
• InChI: InChI=1S/C26H23F3N4O2.C24H24F3N5O2.C24H21F3N4O2.C22H20F3N3O3/c27-26(28,29)20-9-7-19(8-10-20)22-2-1-12-33(22)25-21-11-13-32(24(21)30-16-31-25)15-18-5-3-17(4-6-18)14-23(34)35;1-24(26,27)19-9-8-17(12-29-19)18-3-2-10-32(18)22-21(25)23(31-14-30-22)34-13-16-6-4-15(5-7-16)11-20(28)33;1-24(26,27)20-8-6-19(7-9-20)14-33-23-21(25)22(29-15-30-23)32-13-18-4-2-17(3-5-18)12-31-11-10-28-16-31;1-22(24,25)17-8-6-15(7-9-17)11-26-20-19(23)21(28-13-27-20)31-12-16-4-2-14(3-5-16)10-18(29)30/h3-11,13,16,22H,1-2,12,14-15H2,(H,34,35);4-9,12,14,18H,2-3,10-11,13H2,1H3,(H2,28,33);2-11,15-16H,12-14H2,1H3;2-9,13H,10-12H2,1H3,(H,29,30)(H,26,27,28)
• InChIKey: SEMUSSPHZRDJDL-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 311.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1837.84
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid?

The IUPAC name of 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid (CID 160812699) is 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid.

What is the SMILES notation for 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid?

The canonical SMILES for 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid is CC(F)(F)c1ccc(C2CCCN2c2ncnc(OCc3ccc(CC(N)=O)cc3)c2F)cn1.CC(F)(F)c1ccc(CNc2ncnc(OCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(COc2ncnc(OCc3ccc(Cn4ccnc4)cc3)c2F)cc1.O=C(O)Cc1ccc(Cn2ccc3c(N4CCCC4c4ccc(C(F)(F)F)cc4)ncnc32)cc1.

What is the InChIKey of 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid?

The InChIKey is SEMUSSPHZRDJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2.C24H24F3N5O2.C24H21F3N4O2.C22H20F3N3O3/c27-26(28,29)20-9-7-19(8-10-20)22-2-1-12-33(22)25-21-11-13-32(24(21)30-16-31-25)15-18-5-3-17(4-6-18)14-23(34)35;1-24(26,27)19-9-8-17(12-29-19)18-3-2-10-32(18)22-21(25)23(31-14-30-22)34-13-16-6-4-15(5-7-16)11-20(28)33;1-24(26,27)20-8-6-19(7-9-20)14-33-23-21(25)22(29-15-30-23)32-13-18-4-2-17(3-5-18)12-31-11-10-28-16-31;1-22(24,25)17-8-6-15(7-9-17)11-26-20-19(23)21(28-13-27-20)31-12-16-4-2-14(3-5-16)10-18(29)30/h3-11,13,16,22H,1-2,12,14-15H2,(H,34,35);4-9,12,14,18H,2-3,10-11,13H2,1H3,(H2,28,33);2-11,15-16H,12-14H2,1H3;2-9,13H,10-12H2,1H3,(H,29,30)(H,26,27,28).

What are the key properties of 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid?

4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid has a molecular weight of 1837.84 g/mol, XLogP of 19.21, 32 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1,1-difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 160812699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).