3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide

C117H96F4N28O5S — CID 159136668

About 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide

3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (PubChem CID 159136668) has the molecular formula C117H96F4N28O5S and a molecular weight of 2082.30 g/mol. Its IUPAC name is 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 159136668
• Molecular Formula: C117H96F4N28O5S
• Molecular Weight: 2082.30 g/mol
• Exact Mass: 2080.78
• IUPAC Name: 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
• SMILES: CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1.CN1CCC(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7cccc(F)c7)cccc6[nH]5)c4c3)c2)CC1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7cccc(F)c7)cccc6[nH]5)c4c3)c2)CC1.CS(=O)(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H28FN7O.C31H27FN8O.C28H22FN7O.C26H19FN6O2S/c1-40-10-8-19(9-11-40)32(41)36-24-13-21(16-34-18-24)22-14-27-30(38-39-31(27)35-17-22)29-15-26-25(6-3-7-28(26)37-29)20-4-2-5-23(33)12-20;1-39-8-10-40(11-9-39)31(41)35-23-13-20(16-33-18-23)21-14-26-29(37-38-30(26)34-17-21)28-15-25-24(6-3-7-27(25)36-28)19-4-2-5-22(32)12-19;1-36(2)28(37)32-20-10-17(13-30-15-20)18-11-23-26(34-35-27(23)31-14-18)25-12-22-21(7-4-8-24(22)33-25)16-5-3-6-19(29)9-16;1-36(34,35)33-19-9-16(12-28-14-19)17-10-22-25(31-32-26(22)29-13-17)24-11-21-20(6-3-7-23(21)30-24)15-4-2-5-18(27)8-15/h2-7,12-19,37H,8-11H2,1H3,(H,36,41)(H,35,38,39);2-7,12-18,36H,8-11H2,1H3,(H,35,41)(H,34,37,38);3-15,33H,1-2H3,(H,32,37)(H,31,34,35);2-14,30,33H,1H3,(H,29,31,32)
• InChIKey: KHOQMCLGTANKEW-UHFFFAOYSA-N
• XLogP: 23.42
• TPSA: 427.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2082.30
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (CID 159136668) is 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1.CN1CCC(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7cccc(F)c7)cccc6[nH]5)c4c3)c2)CC1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7cccc(F)c7)cccc6[nH]5)c4c3)c2)CC1.CS(=O)(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

The InChIKey is KHOQMCLGTANKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O.C31H27FN8O.C28H22FN7O.C26H19FN6O2S/c1-40-10-8-19(9-11-40)32(41)36-24-13-21(16-34-18-24)22-14-27-30(38-39-31(27)35-17-22)29-15-26-25(6-3-7-28(26)37-29)20-4-2-5-23(33)12-20;1-39-8-10-40(11-9-39)31(41)35-23-13-20(16-33-18-23)21-14-26-29(37-38-30(26)34-17-21)28-15-25-24(6-3-7-27(25)36-28)19-4-2-5-22(32)12-19;1-36(2)28(37)32-20-10-17(13-30-15-20)18-11-23-26(34-35-27(23)31-14-18)25-12-22-21(7-4-8-24(22)33-25)16-5-3-6-19(29)9-16;1-36(34,35)33-19-9-16(12-28-14-19)17-10-22-25(31-32-26(22)29-13-17)24-11-21-20(6-3-7-23(21)30-24)15-4-2-5-18(27)8-15/h2-7,12-19,37H,8-11H2,1H3,(H,36,41)(H,35,38,39);2-7,12-18,36H,8-11H2,1H3,(H,35,41)(H,34,37,38);3-15,33H,1-2H3,(H,32,37)(H,31,34,35);2-14,30,33H,1H3,(H,29,31,32).

What are the key properties of 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 2082.30 g/mol, XLogP of 23.42, 18 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 159136668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).