N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C72H72F4N14O3 — CID 145254931

About N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 145254931) has the molecular formula C72H72F4N14O3 and a molecular weight of 1257.45 g/mol. Its IUPAC name is N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 145254931
• Molecular Formula: C72H72F4N14O3
• Molecular Weight: 1257.45 g/mol
• Exact Mass: 1256.58
• IUPAC Name: N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: CN(C)CCOc1cc(F)cc(C2(C)CC=Cc3[nH]c(-c4nn(CN(C)CCOc5cc(F)cc(-c6cccc7[nH]c(-c8nn(C)c9cnc(-c%10cncc(CN%11CCC(F)(F)C%11)c%10)cc89)cc67)c5)c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc32)c1
• InChI: InChI=1S/C72H72F4N14O3/c1-71(49-27-51(74)30-54(28-49)92-21-19-86(2)3)16-10-15-61-59(71)34-65(83-61)69-58-33-63(48-25-52(38-78-37-48)81-70(91)45-11-7-6-8-12-45)80-40-67(58)90(85-69)43-87(4)20-22-93-53-26-46(24-50(73)29-53)55-13-9-14-60-56(55)31-64(82-60)68-57-32-62(79-39-66(57)88(5)84-68)47-23-44(35-77-36-47)41-89-18-17-72(75,76)42-89/h9-10,13-15,23-40,45,82-83H,6-8,11-12,16-22,41-43H2,1-5H3,(H,81,91)
• InChIKey: DPNPDNOSOIBUEO-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 176.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.45
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 145254931) is N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CN(C)CCOc1cc(F)cc(C2(C)CC=Cc3[nH]c(-c4nn(CN(C)CCOc5cc(F)cc(-c6cccc7[nH]c(-c8nn(C)c9cnc(-c%10cncc(CN%11CCC(F)(F)C%11)c%10)cc89)cc67)c5)c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc32)c1.

What is the InChIKey of N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is DPNPDNOSOIBUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72F4N14O3/c1-71(49-27-51(74)30-54(28-49)92-21-19-86(2)3)16-10-15-61-59(71)34-65(83-61)69-58-33-63(48-25-52(38-78-37-48)81-70(91)45-11-7-6-8-12-45)80-40-67(58)90(85-69)43-87(4)20-22-93-53-26-46(24-50(73)29-53)55-13-9-14-60-56(55)31-64(82-60)68-57-32-62(79-39-66(57)88(5)84-68)47-23-44(35-77-36-47)41-89-18-17-72(75,76)42-89/h9-10,13-15,23-40,45,82-83H,6-8,11-12,16-22,41-43H2,1-5H3,(H,81,91).

What are the key properties of N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 1257.45 g/mol, XLogP of 13.92, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-4-methyl-1,5-dihydroindol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 145254931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).