(2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol

C21H23F4N5O3 — CID 134386403

About (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol

(2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol (PubChem CID 134386403) has the molecular formula C21H23F4N5O3 and a molecular weight of 469.44 g/mol. Its IUPAC name is (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol
• PubChem CID: 134386403
• Molecular Formula: C21H23F4N5O3
• Molecular Weight: 469.44 g/mol
• Exact Mass: 469.17
• IUPAC Name: (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol
• SMILES: OC[C@@H](O)CNC(O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12
• InChI: InChI=1S/C21H23F4N5O3/c22-12-3-4-16(21(23,24)25)14(8-12)17-2-1-6-29(17)18-5-7-30-19(28-18)15(10-27-30)20(33)26-9-13(32)11-31/h3-5,7-8,10,13,17,20,26,31-33H,1-2,6,9,11H2/t13-,17+,20?/m0/s1
• InChIKey: BEIWJENOBAOWAL-GEVKLEPNSA-N
• XLogP: 2.16
• TPSA: 106.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.44
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol?

The IUPAC name of (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol (CID 134386403) is (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol?

The canonical SMILES for (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol is OC[C@@H](O)CNC(O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12.

What is the InChIKey of (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol?

The InChIKey is BEIWJENOBAOWAL-GEVKLEPNSA-N. The full InChI is InChI=1S/C21H23F4N5O3/c22-12-3-4-16(21(23,24)25)14(8-12)17-2-1-6-29(17)18-5-7-30-19(28-18)15(10-27-30)20(33)26-9-13(32)11-31/h3-5,7-8,10,13,17,20,26,31-33H,1-2,6,9,11H2/t13-,17+,20?/m0/s1.

What are the key properties of (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol?

(2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol has a molecular weight of 469.44 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]amino]propane-1,2-diol is sourced from PubChem (CID 134386403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).