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

C31H31F3N6O5 — CID 166124700

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

formic acid;3-(3-methylmorpholin-4-yl)-5-pyridin-4-yl-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 166124700) has the molecular formula C31H31F3N6O5 and a molecular weight of 624.62 g/mol. Its IUPAC name is formic acid;3-(3-methylmorpholin-4-yl)-5-pyridin-4-yl-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: formic acid;3-(3-methylmorpholin-4-yl)-5-pyridin-4-yl-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 166124700
• Molecular Formula: C31H31F3N6O5
• Molecular Weight: 624.62 g/mol
• Exact Mass: 624.23
• IUPAC Name: formic acid;3-(3-methylmorpholin-4-yl)-5-pyridin-4-yl-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CC1COCCN1c1cc(-c2ccncc2)c[nH]c1=O.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO
• InChI: InChI=1S/C15H12F3N3O.C15H17N3O2.CH2O2/c16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21;1-11-10-20-7-6-18(11)14-8-13(9-17-15(14)19)12-2-4-16-5-3-12;2-1-3/h1-2,5-6H,3-4,7-8H2;2-5,8-9,11H,6-7,10H2,1H3,(H,17,19);1H,(H,2,3)
• InChIKey: YGTYQUNMKBLFIR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 137.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of formic acid;3-(3-methylmorpholin-4-yl)-5-pyridin-4-yl-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine (CID 166124700) is formic acid;3-(3-methylmorpholin-4-yl)-5-pyridin-4-yl-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for formic acid;3-(3-methylmorpholin-4-yl)-5-pyridin-4-yl-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine is CC1COCCN1c1cc(-c2ccncc2)c[nH]c1=O.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO.

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

The InChIKey is YGTYQUNMKBLFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O.C15H17N3O2.CH2O2/c16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21;1-11-10-20-7-6-18(11)14-8-13(9-17-15(14)19)12-2-4-16-5-3-12;2-1-3/h1-2,5-6H,3-4,7-8H2;2-5,8-9,11H,6-7,10H2,1H3,(H,17,19);1H,(H,2,3).

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

formic acid;3-(3-methylmorpholin-4-yl)-5-pyridin-4-yl-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 624.62 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;3-(3-methylmorpholin-4-yl)-5-pyridin-4-yl-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 166124700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).