4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

C54H54FN13O4 — CID 156651949

About 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 156651949) has the molecular formula C54H54FN13O4 and a molecular weight of 968.11 g/mol. Its IUPAC name is 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 156651949
• Molecular Formula: C54H54FN13O4
• Molecular Weight: 968.11 g/mol
• Exact Mass: 967.44
• IUPAC Name: 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• SMILES: CN(C)C(C)(C)C1CCC(c2ccn3c(-c4ncc(Nc5ccc(C6(O)CCOCC6)cn5)c5c4CNC5=O)cnc3c2)N(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc2)C1
• InChI: InChI=1S/C54H54FN13O4/c1-53(2,65(3)4)33-5-10-41(68(30-33)35-7-12-45(57-24-35)63-39-9-8-36(37-25-61-51(69)48(37)39)42-28-58-47-22-34(55)14-18-66(42)47)31-13-17-67-43(29-59-46(67)21-31)50-38-26-62-52(70)49(38)40(27-60-50)64-44-11-6-32(23-56-44)54(71)15-19-72-20-16-54/h6-9,11-14,17-18,21-24,27-29,33,41,71H,5,10,15-16,19-20,25-26,30H2,1-4H3,(H,56,64)(H,57,63)(H,61,69)(H,62,70)
• InChIKey: QVJTVTMMEXOPLF-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 191.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.11
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 156651949) is 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is CN(C)C(C)(C)C1CCC(c2ccn3c(-c4ncc(Nc5ccc(C6(O)CCOCC6)cn5)c5c4CNC5=O)cnc3c2)N(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc2)C1.

What is the InChIKey of 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The InChIKey is QVJTVTMMEXOPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54FN13O4/c1-53(2,65(3)4)33-5-10-41(68(30-33)35-7-12-45(57-24-35)63-39-9-8-36(37-25-61-51(69)48(37)39)42-28-58-47-22-34(55)14-18-66(42)47)31-13-17-67-43(29-59-46(67)21-31)50-38-26-62-52(70)49(38)40(27-60-50)64-44-11-6-32(23-56-44)54(71)15-19-72-20-16-54/h6-9,11-14,17-18,21-24,27-29,33,41,71H,5,10,15-16,19-20,25-26,30H2,1-4H3,(H,56,64)(H,57,63)(H,61,69)(H,62,70).

What are the key properties of 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 968.11 g/mol, XLogP of 7.91, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[5-[2-(dimethylamino)propan-2-yl]-1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 156651949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).