5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid

C26H28ClF2N5O5 — CID 166124692

About 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid

5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid (PubChem CID 166124692) has the molecular formula C26H28ClF2N5O5 and a molecular weight of 563.99 g/mol. Its IUPAC name is 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid.

Molecular Properties

• Compound Name: 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid
• PubChem CID: 166124692
• Molecular Formula: C26H28ClF2N5O5
• Molecular Weight: 563.99 g/mol
• Exact Mass: 563.17
• IUPAC Name: 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid
• SMILES: CC1COCCN1c1cc(Cl)c[nH]c1=O.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO
• InChI: InChI=1S/C15H13F2N3O.C10H13ClN2O2.CH2O2/c16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-7-6-15-3-2-13(7)9-4-8(11)5-12-10(9)14;2-1-3/h1-2,5-6,13H,3-4,7-8H2;4-5,7H,2-3,6H2,1H3,(H,12,14);1H,(H,2,3)
• InChIKey: GHWXWANHKCBZLM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 124.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.99
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid?

The IUPAC name of 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid (CID 166124692) is 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid.

What is the SMILES notation for 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid?

The canonical SMILES for 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid is CC1COCCN1c1cc(Cl)c[nH]c1=O.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO.

What is the InChIKey of 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid?

The InChIKey is GHWXWANHKCBZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O.C10H13ClN2O2.CH2O2/c16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-7-6-15-3-2-13(7)9-4-8(11)5-12-10(9)14;2-1-3/h1-2,5-6,13H,3-4,7-8H2;4-5,7H,2-3,6H2,1H3,(H,12,14);1H,(H,2,3).

What are the key properties of 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid?

5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid has a molecular weight of 563.99 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid is sourced from PubChem (CID 166124692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).