2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide

C25H23F2N3O2S — CID 70842583

IUPAC2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide
SMILESCC(C)(O)c1cc(F)c(C2CC(C(N)=O)=C(Nc3cccc(-c4ccccc4)n3)S2)c(F)c1
InChIInChI=1S/C25H23F2N3O2S/c1-25(2,32)15-11-17(26)22(18(27)12-15)20-13-16(23(28)31)24(33-20)30-21-10-6-9-19(29-21)14-7-4-3-5-8-14/h3-12,20,32H,13H2,1-2H3,(H2,28,31)(H,29,30)
InChIKeyVMTUETFNIUNDTN-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.24
Rot. Bonds6

About 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide (PubChem CID 70842583) has the molecular formula C25H23F2N3O2S and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide
PubChem CID70842583
Molecular FormulaC25H23F2N3O2S
Molecular Weight467.54 g/mol
Exact Mass467.15
IUPAC Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide
SMILESCC(C)(O)c1cc(F)c(C2CC(C(N)=O)=C(Nc3cccc(-c4ccccc4)n3)S2)c(F)c1
InChIInChI=1S/C25H23F2N3O2S/c1-25(2,32)15-11-17(26)22(18(27)12-15)20-13-16(23(28)31)24(33-20)30-21-10-6-9-19(29-21)14-7-4-3-5-8-14/h3-12,20,32H,13H2,1-2H3,(H2,28,31)(H,29,30)
InChIKeyVMTUETFNIUNDTN-UHFFFAOYSA-N
XLogP5.24
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-N-(6-methyl-2-pyridinyl)-2,2-diphenylacetamide
CID 24286539
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-phenyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123166
2-{[6-(2-Amino-1,1-dimethyl-2-oxoethyl)pyridin-2-yl]amino}-5-[2,6-difluoro-4-(1-hydroxy-1-methylethyl)phenyl]thiophene-3-carboxamide
CID 59525781
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-{[5-(1-hydroxy-1-methylethyl)-6-methylpyridin-2-yl]amino}thiophene-3-carboxamide
CID 59525873
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-{[6-(2-hydroxyethyl)pyridin-2-yl]amino}thiophene-3-carboxamide
CID 59525940
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59526083
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-{[6-(3-hydroxy-3-methylbut-1-yn-1-yl)pyridin-2-yl]amino}thiophene-3-carboxamide
CID 59526135
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-6-methylpyridin-2-yl]amino}thiophene-3-carboxamide
CID 59526151
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-{[6-(2-methoxyethyl)pyridin-2-yl]amino}thiophene-3-carboxamide
CID 59526263
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59526406
2-[[6-(2-Amino-2-oxoethyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 68670399
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-phenylethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68736510

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
The IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide (CID 70842583) is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide.
What is the SMILES notation for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
The canonical SMILES for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide is CC(C)(O)c1cc(F)c(C2CC(C(N)=O)=C(Nc3cccc(-c4ccccc4)n3)S2)c(F)c1.
What is the InChIKey of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
The InChIKey is VMTUETFNIUNDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2S/c1-25(2,32)15-11-17(26)22(18(27)12-15)20-13-16(23(28)31)24(33-20)30-21-10-6-9-19(29-21)14-7-4-3-5-8-14/h3-12,20,32H,13H2,1-2H3,(H2,28,31)(H,29,30).
What are the key properties of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-phenyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide is sourced from PubChem (CID 70842583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).