(3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol

C20H25F2N3O2 — CID 137487654

IUPAC(3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol
SMILESC/C(=C\C=C(/C(C)C)C(O)C(F)F)CCOc1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C20H25F2N3O2/c1-13(2)16(19(26)20(21)22)6-4-14(3)9-11-27-15-5-7-17(23-12-15)18-8-10-24-25-18/h4-8,10,12-13,19-20,26H,9,11H2,1-3H3,(H,24,25)/b14-4+,16-6+
InChIKeyZSQFADMWRKVPND-VCFZVFSNSA-N
MW377.44 g/mol
LogP4.40
Rot. Bonds9

About (3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol

(3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol (PubChem CID 137487654) has the molecular formula C20H25F2N3O2 and a molecular weight of 377.44 g/mol. Its IUPAC name is (3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol
PubChem CID137487654
Molecular FormulaC20H25F2N3O2
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC Name(3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol
SMILESC/C(=C\C=C(/C(C)C)C(O)C(F)F)CCOc1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C20H25F2N3O2/c1-13(2)16(19(26)20(21)22)6-4-14(3)9-11-27-15-5-7-17(23-12-15)18-8-10-24-25-18/h4-8,10,12-13,19-20,26H,9,11H2,1-3H3,(H,24,25)/b14-4+,16-6+
InChIKeyZSQFADMWRKVPND-VCFZVFSNSA-N
XLogP4.40
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol?
The IUPAC name of (3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol (CID 137487654) is (3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol.
What is the SMILES notation for (3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol?
The canonical SMILES for (3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol is C/C(=C\C=C(/C(C)C)C(O)C(F)F)CCOc1ccc(-c2ccn[nH]2)nc1.
What is the InChIKey of (3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol?
The InChIKey is ZSQFADMWRKVPND-VCFZVFSNSA-N. The full InChI is InChI=1S/C20H25F2N3O2/c1-13(2)16(19(26)20(21)22)6-4-14(3)9-11-27-15-5-7-17(23-12-15)18-8-10-24-25-18/h4-8,10,12-13,19-20,26H,9,11H2,1-3H3,(H,24,25)/b14-4+,16-6+.
What are the key properties of (3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol?
(3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol has a molecular weight of 377.44 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1,1-difluoro-6-methyl-3-propan-2-yl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octa-3,5-dien-2-ol is sourced from PubChem (CID 137487654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).