5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide

C25H25F2N3O3S — CID 59526151

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1C#CC(C)(C)O
InChIInChI=1S/C25H25F2N3O3S/c1-13-14(8-9-24(2,3)32)6-7-20(29-13)30-23-16(22(28)31)12-19(34-23)21-17(26)10-15(11-18(21)27)25(4,5)33/h6-7,10-12,32-33H,1-5H3,(H2,28,31)(H,29,30)
InChIKeyAKNWCGMADBKANO-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.59
Rot. Bonds5

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59526151) has the molecular formula C25H25F2N3O3S and a molecular weight of 485.56 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59526151
Molecular FormulaC25H25F2N3O3S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1C#CC(C)(C)O
InChIInChI=1S/C25H25F2N3O3S/c1-13-14(8-9-24(2,3)32)6-7-20(29-13)30-23-16(22(28)31)12-19(34-23)21-17(26)10-15(11-18(21)27)25(4,5)33/h6-7,10-12,32-33H,1-5H3,(H2,28,31)(H,29,30)
InChIKeyAKNWCGMADBKANO-UHFFFAOYSA-N
XLogP4.59
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59526151) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide is Cc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1C#CC(C)(C)O.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is AKNWCGMADBKANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O3S/c1-13-14(8-9-24(2,3)32)6-7-20(29-13)30-23-16(22(28)31)12-19(34-23)21-17(26)10-15(11-18(21)27)25(4,5)33/h6-7,10-12,32-33H,1-5H3,(H2,28,31)(H,29,30).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59526151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).