N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine

C70H71F4N17 — CID 145248876

About N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine

N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine (PubChem CID 145248876) has the molecular formula C70H71F4N17 and a molecular weight of 1226.45 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine
• PubChem CID: 145248876
• Molecular Formula: C70H71F4N17
• Molecular Weight: 1226.45 g/mol
• Exact Mass: 1225.60
• IUPAC Name: N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(/C(C)=C/C=c2\c(=C)c(-c3nc4c(-c5cc(F)cc(CCCN(C)C)c5)cncc4[nH]3)nn2N(C)CCCc2cc(F)cc(-c3cncc4[nH]c(-c5n[nH]c6ccc(-c7cncc(CN8CCC(F)(F)C8)c7)nc56)nc34)c2)c1)C1CCCCC1
• InChI: InChI=1S/C70H71F4N17/c1-42(51-31-55(35-76-33-51)79-44(3)48-14-8-7-9-15-48)16-19-62-43(2)63(68-81-60-38-77-36-56(64(60)83-68)49-24-45(27-53(71)29-49)12-10-21-88(4)5)87-91(62)89(6)22-11-13-46-25-50(30-54(72)28-46)57-37-78-39-61-65(57)84-69(82-61)67-66-59(85-86-67)18-17-58(80-66)52-26-47(32-75-34-52)40-90-23-20-70(73,74)41-90/h16-19,24-39,48,79H,2-3,7-15,20-23,40-41H2,1,4-6H3,(H,81,83)(H,82,84)(H,85,86)/b42-16+,62-19+
• InChIKey: FAWNCFORIJRAJE-RJTWBWDDSA-N
• XLogP: 12.44
• TPSA: 190.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.45
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine (CID 145248876) is N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine is C=C(Nc1cncc(/C(C)=C/C=c2\c(=C)c(-c3nc4c(-c5cc(F)cc(CCCN(C)C)c5)cncc4[nH]3)nn2N(C)CCCc2cc(F)cc(-c3cncc4[nH]c(-c5n[nH]c6ccc(-c7cncc(CN8CCC(F)(F)C8)c7)nc56)nc34)c2)c1)C1CCCCC1.

What is the InChIKey of N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine?

The InChIKey is FAWNCFORIJRAJE-RJTWBWDDSA-N. The full InChI is InChI=1S/C70H71F4N17/c1-42(51-31-55(35-76-33-51)79-44(3)48-14-8-7-9-15-48)16-19-62-43(2)63(68-81-60-38-77-36-56(64(60)83-68)49-24-45(27-53(71)29-49)12-10-21-88(4)5)87-91(62)89(6)22-11-13-46-25-50(30-54(72)28-46)57-37-78-39-61-65(57)84-69(82-61)67-66-59(85-86-67)18-17-58(80-66)52-26-47(32-75-34-52)40-90-23-20-70(73,74)41-90/h16-19,24-39,48,79H,2-3,7-15,20-23,40-41H2,1,4-6H3,(H,81,83)(H,82,84)(H,85,86)/b42-16+,62-19+.

What are the key properties of N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine?

N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine has a molecular weight of 1226.45 g/mol, XLogP of 12.44, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine is sourced from PubChem (CID 145248876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).