2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one

C26H24FN5O3 — CID 10162421

About 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one

2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one (PubChem CID 10162421) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one.

Molecular Properties

• Compound Name: 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
• PubChem CID: 10162421
• Molecular Formula: C26H24FN5O3
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.19
• IUPAC Name: 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
• SMILES: C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC2(C3)OCCO2)n1)c1ccccc1
• InChI: InChI=1S/C26H24FN5O3/c1-17(18-5-3-2-4-6-18)29-25-28-12-11-21(30-25)23-22(19-7-9-20(27)10-8-19)24(33)32-16-26(15-31(23)32)34-13-14-35-26/h2-12,17H,13-16H2,1H3,(H,28,29,30)/t17-/m0/s1
• InChIKey: PDNUXAQAIPUOME-KRWDZBQOSA-N
• XLogP: 3.84
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?

The IUPAC name of 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one (CID 10162421) is 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one.

What is the SMILES notation for 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?

The canonical SMILES for 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one is C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC2(C3)OCCO2)n1)c1ccccc1.

What is the InChIKey of 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?

The InChIKey is PDNUXAQAIPUOME-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-17(18-5-3-2-4-6-18)29-25-28-12-11-21(30-25)23-22(19-7-9-20(27)10-8-19)24(33)32-16-26(15-31(23)32)34-13-14-35-26/h2-12,17H,13-16H2,1H3,(H,28,29,30)/t17-/m0/s1.

What are the key properties of 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?

2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one has a molecular weight of 473.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one is sourced from PubChem (CID 10162421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).