5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine

C23H27F4N9O — CID 178001375

About 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine

5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine (PubChem CID 178001375) has the molecular formula C23H27F4N9O and a molecular weight of 521.52 g/mol. Its IUPAC name is 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine.

Molecular Properties

• Compound Name: 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine
• PubChem CID: 178001375
• Molecular Formula: C23H27F4N9O
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.23
• IUPAC Name: 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine
• SMILES: CNc1nc(N)nn2ccc(-c3ccn4ncc(C(F)CF)c4n3)c12.FC1(F)CCCN(C2COC2)C1
• InChI: InChI=1S/C15H14F2N8.C8H13F2NO/c1-19-13-12-8(2-4-24(12)23-15(18)22-13)11-3-5-25-14(21-11)9(7-20-25)10(17)6-16;9-8(10)2-1-3-11(6-8)7-4-12-5-7/h2-5,7,10H,6H2,1H3,(H3,18,19,22,23);7H,1-6H2
• InChIKey: RFXBVYRFLLAOLV-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 110.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine?

The IUPAC name of 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine (CID 178001375) is 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine.

What is the SMILES notation for 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine?

The canonical SMILES for 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine is CNc1nc(N)nn2ccc(-c3ccn4ncc(C(F)CF)c4n3)c12.FC1(F)CCCN(C2COC2)C1.

What is the InChIKey of 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine?

The InChIKey is RFXBVYRFLLAOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N8.C8H13F2NO/c1-19-13-12-8(2-4-24(12)23-15(18)22-13)11-3-5-25-14(21-11)9(7-20-25)10(17)6-16;9-8(10)2-1-3-11(6-8)7-4-12-5-7/h2-5,7,10H,6H2,1H3,(H3,18,19,22,23);7H,1-6H2.

What are the key properties of 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine?

5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine has a molecular weight of 521.52 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 178001375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).