(E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine

C22H24F2N6 — CID 166956691

About (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine

(E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine (PubChem CID 166956691) has the molecular formula C22H24F2N6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine.

Molecular Properties

• Compound Name: (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine
• PubChem CID: 166956691
• Molecular Formula: C22H24F2N6
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.20
• IUPAC Name: (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine
• SMILES: C=C/C(=C\N(C)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)CN
• InChI: InChI=1S/C22H24F2N6/c1-3-15(12-25)14-28(2)20-13-26-30-10-8-21(27-22(20)30)29-9-4-5-19(29)17-11-16(23)6-7-18(17)24/h3,6-8,10-11,13-14,19H,1,4-5,9,12,25H2,2H3/b15-14+/t19-/m1/s1
• InChIKey: FCKFIAREBVLUGF-JUWJPQTCSA-N
• XLogP: 3.81
• TPSA: 62.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine?

The IUPAC name of (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine (CID 166956691) is (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine.

What is the SMILES notation for (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine?

The canonical SMILES for (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine is C=C/C(=C\N(C)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)CN.

What is the InChIKey of (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine?

The InChIKey is FCKFIAREBVLUGF-JUWJPQTCSA-N. The full InChI is InChI=1S/C22H24F2N6/c1-3-15(12-25)14-28(2)20-13-26-30-10-8-21(27-22(20)30)29-9-4-5-19(29)17-11-16(23)6-7-18(17)24/h3,6-8,10-11,13-14,19H,1,4-5,9,12,25H2,2H3/b15-14+/t19-/m1/s1.

What are the key properties of (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine?

(E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine has a molecular weight of 410.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyl-N-methylprop-1-ene-1,3-diamine is sourced from PubChem (CID 166956691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).