5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide

C21H21F2N3O4S — CID 91281332

IUPAC5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCCC(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(OCCO)n3)s2)c(F)c1
InChIInChI=1S/C21H21F2N3O4S/c1-2-15(28)11-8-13(22)19(14(23)9-11)16-10-12(20(24)29)21(31-16)26-17-4-3-5-18(25-17)30-7-6-27/h3-5,8-10,15,27-28H,2,6-7H2,1H3,(H2,24,29)(H,25,26)
InChIKeyZYLKZYQOSSDJFD-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.75
Rot. Bonds9

About 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 91281332) has the molecular formula C21H21F2N3O4S and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID91281332
Molecular FormulaC21H21F2N3O4S
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC Name5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCCC(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(OCCO)n3)s2)c(F)c1
InChIInChI=1S/C21H21F2N3O4S/c1-2-15(28)11-8-13(22)19(14(23)9-11)16-10-12(20(24)29)21(31-16)26-17-4-3-5-18(25-17)30-7-6-27/h3-5,8-10,15,27-28H,2,6-7H2,1H3,(H2,24,29)(H,25,26)
InChIKeyZYLKZYQOSSDJFD-UHFFFAOYSA-N
XLogP3.75
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
CID 91270803
5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[2-(hydroxymethyl)-4-pyridinyl]amino]thiophene-3-carboxamide
CID 91347969
6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropyl)phenyl]thiophen-2-yl]amino]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide
CID 68739696
5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68740067
5-[2-fluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-[[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 90701683
5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126501
5-[2,6-difluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68740270
N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide
CID 70869781
5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68738195
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68670939
2-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 68741986
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59526073

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 91281332) is 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide is CCC(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(OCCO)n3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is ZYLKZYQOSSDJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4S/c1-2-15(28)11-8-13(22)19(14(23)9-11)16-10-12(20(24)29)21(31-16)26-17-4-3-5-18(25-17)30-7-6-27/h3-5,8-10,15,27-28H,2,6-7H2,1H3,(H2,24,29)(H,25,26).
What are the key properties of 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 91281332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).