1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide

C79H82F6N20O5 — CID 158803740

About 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide

1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 158803740) has the molecular formula C79H82F6N20O5 and a molecular weight of 1505.65 g/mol. Its IUPAC name is 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 158803740
• Molecular Formula: C79H82F6N20O5
• Molecular Weight: 1505.65 g/mol
• Exact Mass: 1504.67
• IUPAC Name: 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2cnn(C)c2n1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4ccnc5c4cnn5CCO)cc3)cc2C(F)(F)F)CC1.Cc1cc(NC(=O)Nc2ccc(-c3ccnc4c3cnn4C)cc2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C28H30F3N7O2.C27H31N7O.C24H21F3N6O2/c1-36-10-12-37(13-11-36)18-20-4-7-22(16-25(20)28(29,30)31)35-27(40)34-21-5-2-19(3-6-21)23-8-9-32-26-24(23)17-33-38(26)14-15-39;1-19-16-23(9-6-21(19)18-34-14-12-32(2)13-15-34)31-27(35)30-22-7-4-20(5-8-22)24-10-11-28-26-25(24)17-29-33(26)3;1-32(2)22(34)20-12-18(19-13-28-33(3)21(19)31-20)14-7-9-16(10-8-14)29-23(35)30-17-6-4-5-15(11-17)24(25,26)27/h2-9,16-17,39H,10-15,18H2,1H3,(H2,34,35,40);4-11,16-17H,12-15,18H2,1-3H3,(H2,30,31,35);4-13H,1-3H3,(H2,29,30,35)
• InChIKey: ITUSPGWXFOLVLH-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 269.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1505.65
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide?

The IUPAC name of 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide (CID 158803740) is 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide.

What is the SMILES notation for 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide?

The canonical SMILES for 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide is CN(C)C(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2cnn(C)c2n1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4ccnc5c4cnn5CCO)cc3)cc2C(F)(F)F)CC1.Cc1cc(NC(=O)Nc2ccc(-c3ccnc4c3cnn4C)cc2)ccc1CN1CCN(C)CC1.

What is the InChIKey of 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide?

The InChIKey is ITUSPGWXFOLVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2.C27H31N7O.C24H21F3N6O2/c1-36-10-12-37(13-11-36)18-20-4-7-22(16-25(20)28(29,30)31)35-27(40)34-21-5-2-19(3-6-21)23-8-9-32-26-24(23)17-33-38(26)14-15-39;1-19-16-23(9-6-21(19)18-34-14-12-32(2)13-15-34)31-27(35)30-22-7-4-20(5-8-22)24-10-11-28-26-25(24)17-29-33(26)3;1-32(2)22(34)20-12-18(19-13-28-33(3)21(19)31-20)14-7-9-16(10-8-14)29-23(35)30-17-6-4-5-15(11-17)24(25,26)27/h2-9,16-17,39H,10-15,18H2,1H3,(H2,34,35,40);4-11,16-17H,12-15,18H2,1-3H3,(H2,30,31,35);4-13H,1-3H3,(H2,29,30,35).

What are the key properties of 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide?

1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 1505.65 g/mol, XLogP of 13.84, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;N,N,1-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 158803740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).