1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea

C56H42F2N14O2 — CID 137087771

About 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea

1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea (PubChem CID 137087771) has the molecular formula C56H42F2N14O2 and a molecular weight of 981.04 g/mol. Its IUPAC name is 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea
• PubChem CID: 137087771
• Molecular Formula: C56H42F2N14O2
• Molecular Weight: 981.04 g/mol
• Exact Mass: 980.36
• IUPAC Name: 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea
• SMILES: CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(F)cc6)ccc(CN(C)C(=O)Nc6cncc(-c7cnc8n[nH]c(-c9cc%10c(-c%11cccc(F)c%11)cccc%10[nH]9)c8c7)c6)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C56H42F2N14O2/c1-71(2)55(73)63-39-17-33(23-59-27-39)36-20-46-52(68-70-54(46)62-26-36)49-22-44-42(30-10-13-37(57)14-11-30)15-12-32(50(44)66-49)29-72(3)56(74)64-40-18-34(24-60-28-40)35-19-45-51(67-69-53(45)61-25-35)48-21-43-41(8-5-9-47(43)65-48)31-6-4-7-38(58)16-31/h4-28,65-66H,29H2,1-3H3,(H,63,73)(H,64,74)(H,61,67,69)(H,62,68,70)
• InChIKey: MVCBJOFMCLFIID-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 205.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.04
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea?

The IUPAC name of 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea (CID 137087771) is 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea.

What is the SMILES notation for 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea?

The canonical SMILES for 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea is CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(F)cc6)ccc(CN(C)C(=O)Nc6cncc(-c7cnc8n[nH]c(-c9cc%10c(-c%11cccc(F)c%11)cccc%10[nH]9)c8c7)c6)c5[nH]4)c3c2)c1.

What is the InChIKey of 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea?

The InChIKey is MVCBJOFMCLFIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42F2N14O2/c1-71(2)55(73)63-39-17-33(23-59-27-39)36-20-46-52(68-70-54(46)62-26-36)49-22-44-42(30-10-13-37(57)14-11-30)15-12-32(50(44)66-49)29-72(3)56(74)64-40-18-34(24-60-28-40)35-19-45-51(67-69-53(45)61-25-35)48-21-43-41(8-5-9-47(43)65-48)31-6-4-7-38(58)16-31/h4-28,65-66H,29H2,1-3H3,(H,63,73)(H,64,74)(H,61,67,69)(H,62,68,70).

What are the key properties of 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea?

1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea has a molecular weight of 981.04 g/mol, XLogP of 12.02, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea is sourced from PubChem (CID 137087771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).