(3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid

C22H25F5N6O4 — CID 155835012

About (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid

(3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155835012) has the molecular formula C22H25F5N6O4 and a molecular weight of 532.47 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155835012
• Molecular Formula: C22H25F5N6O4
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.19
• IUPAC Name: (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cn1cncc1CNc1ncc2c(n1)C1(CCN(C(=O)C3CC(F)(F)C3)C1)COC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24F2N6O2.C2HF3O2/c1-27-12-23-7-15(27)8-25-18-24-6-14-9-30-11-19(16(14)26-18)2-3-28(10-19)17(29)13-4-20(21,22)5-13;3-2(4,5)1(6)7/h6-7,12-13H,2-5,8-11H2,1H3,(H,24,25,26);(H,6,7)
• InChIKey: VFGZAWYIVFLMOQ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid (CID 155835012) is (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid is Cn1cncc1CNc1ncc2c(n1)C1(CCN(C(=O)C3CC(F)(F)C3)C1)COC2.O=C(O)C(F)(F)F.

What is the InChIKey of (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is VFGZAWYIVFLMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2.C2HF3O2/c1-27-12-23-7-15(27)8-25-18-24-6-14-9-30-11-19(16(14)26-18)2-3-28(10-19)17(29)13-4-20(21,22)5-13;3-2(4,5)1(6)7/h6-7,12-13H,2-5,8-11H2,1H3,(H,24,25,26);(H,6,7).

What are the key properties of (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?

(3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 532.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).