2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol

C21H20F2N6O — CID 166802386

About 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol

2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol (PubChem CID 166802386) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol
• PubChem CID: 166802386
• Molecular Formula: C21H20F2N6O
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.17
• IUPAC Name: 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol
• SMILES: OCCc1cnn(-c2cnn3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nc23)c1
• InChI: InChI=1S/C21H20F2N6O/c22-15-3-4-17(23)16(10-15)18-2-1-7-27(18)20-5-8-28-21(26-20)19(12-25-28)29-13-14(6-9-30)11-24-29/h3-5,8,10-13,18,30H,1-2,6-7,9H2/t18-/m0/s1
• InChIKey: XPNRQOFDSVATHP-SFHVURJKSA-N
• XLogP: 3.07
• TPSA: 71.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol?

The IUPAC name of 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol (CID 166802386) is 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol.

What is the SMILES notation for 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol?

The canonical SMILES for 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol is OCCc1cnn(-c2cnn3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nc23)c1.

What is the InChIKey of 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol?

The InChIKey is XPNRQOFDSVATHP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20F2N6O/c22-15-3-4-17(23)16(10-15)18-2-1-7-27(18)20-5-8-28-21(26-20)19(12-25-28)29-13-14(6-9-30)11-24-29/h3-5,8,10-13,18,30H,1-2,6-7,9H2/t18-/m0/s1.

What are the key properties of 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol?

2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol has a molecular weight of 410.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol is sourced from PubChem (CID 166802386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).