2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]

C21H28F2N6O — CID 131660417

About 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]

2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] (PubChem CID 131660417) has the molecular formula C21H28F2N6O and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine].

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
• PubChem CID: 131660417
• Molecular Formula: C21H28F2N6O
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.23
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
• SMILES: Cc1c(CN2CCC3(COCc4cnc(N5CCC(F)(F)CC5)nc43)C2)cnn1C
• InChI: InChI=1S/C21H28F2N6O/c1-15-16(10-25-27(15)2)11-28-6-3-20(13-28)14-30-12-17-9-24-19(26-18(17)20)29-7-4-21(22,23)5-8-29/h9-10H,3-8,11-14H2,1-2H3
• InChIKey: SOEQUAPQRKBWHC-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] (CID 131660417) is 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine].

What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] is Cc1c(CN2CCC3(COCc4cnc(N5CCC(F)(F)CC5)nc43)C2)cnn1C.

What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?

The InChIKey is SOEQUAPQRKBWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O/c1-15-16(10-25-27(15)2)11-28-6-3-20(13-28)14-30-12-17-9-24-19(26-18(17)20)29-7-4-21(22,23)5-8-29/h9-10H,3-8,11-14H2,1-2H3.

What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?

2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] has a molecular weight of 418.49 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropiperidin-1-yl)-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] is sourced from PubChem (CID 131660417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).