4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile

C28H25ClFN7O3 — CID 90015755

About 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile

4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile (PubChem CID 90015755) has the molecular formula C28H25ClFN7O3 and a molecular weight of 562.01 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
• PubChem CID: 90015755
• Molecular Formula: C28H25ClFN7O3
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.17
• IUPAC Name: 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
• SMILES: COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)c(F)c1)N(c1cc(Cl)c[nH]c1=O)C2=O
• InChI: InChI=1S/C28H25ClFN7O3/c1-14(2)36-21(19-13-33-28(35(3)4)34-26(19)40-5)10-18-24(36)23(15-6-7-16(11-31)20(30)8-15)37(27(18)39)22-9-17(29)12-32-25(22)38/h6-10,12-14,23H,1-5H3,(H,32,38)
• InChIKey: UJPXDELIPFIVRI-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 120.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile (CID 90015755) is 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile is COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)c(F)c1)N(c1cc(Cl)c[nH]c1=O)C2=O.

What is the InChIKey of 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile?

The InChIKey is UJPXDELIPFIVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN7O3/c1-14(2)36-21(19-13-33-28(35(3)4)34-26(19)40-5)10-18-24(36)23(15-6-7-16(11-31)20(30)8-15)37(27(18)39)22-9-17(29)12-32-25(22)38/h6-10,12-14,23H,1-5H3,(H,32,38).

What are the key properties of 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile?

4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile has a molecular weight of 562.01 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 90015755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).