5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine

C34H35F3N6O4 — CID 166124577

About 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine

5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 166124577) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 166124577
• Molecular Formula: C34H35F3N6O4
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.27
• IUPAC Name: 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CNc1cccc(-c2c[nH]c(=O)c(N3CCOC4(COC4)C3C)c2)c1.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
• InChI: InChI=1S/C19H23N3O3.C15H12F3N3O/c1-13-19(11-24-12-19)25-7-6-22(13)17-9-15(10-21-18(17)23)14-4-3-5-16(8-14)20-2;16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21/h3-5,8-10,13,20H,6-7,11-12H2,1-2H3,(H,21,23);1-2,5-6H,3-4,7-8H2
• InChIKey: DOEBWLKKKZNXQN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 108.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine (CID 166124577) is 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine is CNc1cccc(-c2c[nH]c(=O)c(N3CCOC4(COC4)C3C)c2)c1.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.

What is the InChIKey of 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is DOEBWLKKKZNXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C15H12F3N3O/c1-13-19(11-24-12-19)25-7-6-22(13)17-9-15(10-21-18(17)23)14-4-3-5-16(8-14)20-2;16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21/h3-5,8-10,13,20H,6-7,11-12H2,1-2H3,(H,21,23);1-2,5-6H,3-4,7-8H2.

What are the key properties of 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?

5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 648.69 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(methylamino)phenyl]-3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1H-pyridin-2-one;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 166124577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).