(1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol

C19H20F2N6O — CID 166920598

IUPAC(1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol
SMILESCC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)/C(=C/C=C\C=C\O)CC(F)F
InChIInChI=1S/C19H20F2N6O/c1-13(14(9-17(20)21)5-3-2-4-8-28)25-18-6-7-27-19(26-18)16(12-24-27)15-10-22-23-11-15/h2-8,10-13,17,28H,9H2,1H3,(H,22,23)(H,25,26)/b3-2-,8-4+,14-5+
InChIKeySJFBIRGYRIWDDN-AWNUMDTESA-N
MW386.41 g/mol
LogP4.13
Rot. Bonds8

About (1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol

(1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol (PubChem CID 166920598) has the molecular formula C19H20F2N6O and a molecular weight of 386.41 g/mol. Its IUPAC name is (1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol.

Molecular Properties

Compound Name(1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol
PubChem CID166920598
Molecular FormulaC19H20F2N6O
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name(1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol
SMILESCC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)/C(=C/C=C\C=C\O)CC(F)F
InChIInChI=1S/C19H20F2N6O/c1-13(14(9-17(20)21)5-3-2-4-8-28)25-18-6-7-27-19(26-18)16(12-24-27)15-10-22-23-11-15/h2-8,10-13,17,28H,9H2,1H3,(H,22,23)(H,25,26)/b3-2-,8-4+,14-5+
InChIKeySJFBIRGYRIWDDN-AWNUMDTESA-N
XLogP4.13
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol?
The IUPAC name of (1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol (CID 166920598) is (1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol.
What is the SMILES notation for (1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol?
The canonical SMILES for (1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol is CC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)/C(=C/C=C\C=C\O)CC(F)F.
What is the InChIKey of (1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol?
The InChIKey is SJFBIRGYRIWDDN-AWNUMDTESA-N. The full InChI is InChI=1S/C19H20F2N6O/c1-13(14(9-17(20)21)5-3-2-4-8-28)25-18-6-7-27-19(26-18)16(12-24-27)15-10-22-23-11-15/h2-8,10-13,17,28H,9H2,1H3,(H,22,23)(H,25,26)/b3-2-,8-4+,14-5+.
What are the key properties of (1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol?
(1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol has a molecular weight of 386.41 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E)-8,8-difluoro-6-[1-[[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]octa-1,3,5-trien-1-ol is sourced from PubChem (CID 166920598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).