4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol

C26H28F2N4O2S — CID 166728427

IUPAC4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)C(F)F)c4)c3)s2)CC1
InChIInChI=1S/C26H28F2N4O2S/c1-26(33,25(27)28)9-6-17-4-3-5-18(12-17)16-34-21-13-20(14-30-23(21)29)22-15-31-24(35-22)19-7-10-32(2)11-8-19/h3-5,12-15,19,25,33H,7-8,10-11,16H2,1-2H3,(H2,29,30)
InChIKeyYGGBZZPQWVUTTC-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.54
Rot. Bonds6

About 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol

4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol (PubChem CID 166728427) has the molecular formula C26H28F2N4O2S and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol
PubChem CID166728427
Molecular FormulaC26H28F2N4O2S
Molecular Weight498.60 g/mol
Exact Mass498.19
IUPAC Name4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)C(F)F)c4)c3)s2)CC1
InChIInChI=1S/C26H28F2N4O2S/c1-26(33,25(27)28)9-6-17-4-3-5-18(12-17)16-34-21-13-20(14-30-23(21)29)22-15-31-24(35-22)19-7-10-32(2)11-8-19/h3-5,12-15,19,25,33H,7-8,10-11,16H2,1-2H3,(H2,29,30)
InChIKeyYGGBZZPQWVUTTC-UHFFFAOYSA-N
XLogP4.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol (CID 166728427) is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)C(F)F)c4)c3)s2)CC1.
What is the InChIKey of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol?
The InChIKey is YGGBZZPQWVUTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2S/c1-26(33,25(27)28)9-6-17-4-3-5-18(12-17)16-34-21-13-20(14-30-23(21)29)22-15-31-24(35-22)19-7-10-32(2)11-8-19/h3-5,12-15,19,25,33H,7-8,10-11,16H2,1-2H3,(H2,29,30).
What are the key properties of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol has a molecular weight of 498.60 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 166728427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).