3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole

C131H121F10N29O4S2 — CID 161136576

About 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole

3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole (PubChem CID 161136576) has the molecular formula C131H121F10N29O4S2 and a molecular weight of 2419.72 g/mol. Its IUPAC name is 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole.

Molecular Properties

• Compound Name: 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole
• PubChem CID: 161136576
• Molecular Formula: C131H121F10N29O4S2
• Molecular Weight: 2419.72 g/mol
• Exact Mass: 2417.94
• IUPAC Name: 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole
• SMILES: COc1ccncc1-c1ccc2c(c1)C(c1cc(N3CCC(F)(F)CC3)ncn1)=NC2.CS(=O)(=O)N1CCN(c2cc(C3=NCc4ccc(-c5cccnc5)cc43)ncn2)CC1.FC1(F)CCN(c2cc(C3=NCc4ccc(-c5cccnc5)cc43)ncn2)CC1.FC1(F)CCN(c2cc(C3=NCc4ccc(-c5ccoc5)cc43)ncn2)CC1.FC1(F)CCN(c2cc(C3=NCc4ccc(-c5ccsc5)cc43)ncn2)CC1.FC1(F)CCN(c2cc(C3=NCc4ccc(C5=CCNCC5)cc43)ncn2)CC1
• InChI: InChI=1S/C23H21F2N5O.C22H23F2N5.C22H19F2N5.C22H22N6O2S.C21H18F2N4O.C21H18F2N4S/c1-31-20-4-7-26-13-18(20)15-2-3-16-12-27-22(17(16)10-15)19-11-21(29-14-28-19)30-8-5-23(24,25)6-9-30;23-22(24)5-9-29(10-6-22)20-12-19(27-14-28-20)21-18-11-16(1-2-17(18)13-26-21)15-3-7-25-8-4-15;23-22(24)5-8-29(9-6-22)20-11-19(27-14-28-20)21-18-10-15(3-4-17(18)13-26-21)16-2-1-7-25-12-16;1-31(29,30)28-9-7-27(8-10-28)21-12-20(25-15-26-21)22-19-11-16(4-5-18(19)14-24-22)17-3-2-6-23-13-17;2*22-21(23)4-6-27(7-5-21)19-10-18(25-13-26-19)20-17-9-14(16-3-8-28-12-16)1-2-15(17)11-24-20/h2-4,7,10-11,13-14H,5-6,8-9,12H2,1H3;1-3,11-12,14,25H,4-10,13H2;1-4,7,10-12,14H,5-6,8-9,13H2;2-6,11-13,15H,7-10,14H2,1H3;2*1-3,8-10,12-13H,4-7,11H2
• InChIKey: UMWMMQQEELMHHT-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 358.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2419.72
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole?

The IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole (CID 161136576) is 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole.

What is the SMILES notation for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole?

The canonical SMILES for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole is COc1ccncc1-c1ccc2c(c1)C(c1cc(N3CCC(F)(F)CC3)ncn1)=NC2.CS(=O)(=O)N1CCN(c2cc(C3=NCc4ccc(-c5cccnc5)cc43)ncn2)CC1.FC1(F)CCN(c2cc(C3=NCc4ccc(-c5cccnc5)cc43)ncn2)CC1.FC1(F)CCN(c2cc(C3=NCc4ccc(-c5ccoc5)cc43)ncn2)CC1.FC1(F)CCN(c2cc(C3=NCc4ccc(-c5ccsc5)cc43)ncn2)CC1.FC1(F)CCN(c2cc(C3=NCc4ccc(C5=CCNCC5)cc43)ncn2)CC1.

What is the InChIKey of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole?

The InChIKey is UMWMMQQEELMHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O.C22H23F2N5.C22H19F2N5.C22H22N6O2S.C21H18F2N4O.C21H18F2N4S/c1-31-20-4-7-26-13-18(20)15-2-3-16-12-27-22(17(16)10-15)19-11-21(29-14-28-19)30-8-5-23(24,25)6-9-30;23-22(24)5-9-29(10-6-22)20-12-19(27-14-28-20)21-18-11-16(1-2-17(18)13-26-21)15-3-7-25-8-4-15;23-22(24)5-8-29(9-6-22)20-11-19(27-14-28-20)21-18-10-15(3-4-17(18)13-26-21)16-2-1-7-25-12-16;1-31(29,30)28-9-7-27(8-10-28)21-12-20(25-15-26-21)22-19-11-16(4-5-18(19)14-24-22)17-3-2-6-23-13-17;2*22-21(23)4-6-27(7-5-21)19-10-18(25-13-26-19)20-17-9-14(16-3-8-28-12-16)1-2-15(17)11-24-20/h2-4,7,10-11,13-14H,5-6,8-9,12H2,1H3;1-3,11-12,14,25H,4-10,13H2;1-4,7,10-12,14H,5-6,8-9,13H2;2-6,11-13,15H,7-10,14H2,1H3;2*1-3,8-10,12-13H,4-7,11H2.

What are the key properties of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole?

3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole has a molecular weight of 2419.72 g/mol, XLogP of 22.78, 20 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(4-methoxy-3-pyridinyl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindole;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-thiophen-3-yl-1H-isoindole;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole is sourced from PubChem (CID 161136576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).