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

C22H23F2N3O3S — CID 91270803

IUPAC5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCCC(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(C(C)O)c(C)n3)s2)c(F)c1
InChIInChI=1S/C22H23F2N3O3S/c1-4-17(29)12-7-15(23)20(16(24)8-12)18-9-14(21(25)30)22(31-18)27-19-6-5-13(11(3)28)10(2)26-19/h5-9,11,17,28-29H,4H2,1-3H3,(H2,25,30)(H,26,27)
InChIKeyRYBVCLLKISKXTO-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.74
Rot. Bonds7

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

5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 91270803) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID91270803
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCCC(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(C(C)O)c(C)n3)s2)c(F)c1
InChIInChI=1S/C22H23F2N3O3S/c1-4-17(29)12-7-15(23)20(16(24)8-12)18-9-14(21(25)30)22(31-18)27-19-6-5-13(11(3)28)10(2)26-19/h5-9,11,17,28-29H,4H2,1-3H3,(H2,25,30)(H,26,27)
InChIKeyRYBVCLLKISKXTO-UHFFFAOYSA-N
XLogP4.74
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 91281332
5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[2-(hydroxymethyl)-4-pyridinyl]amino]thiophene-3-carboxamide
CID 91347969
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525928
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
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-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-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59526075
5-[2,6-difluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68740270
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-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 176528108
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-[2,6-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

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide (CID 91270803) is 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide is CCC(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(C(C)O)c(C)n3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is RYBVCLLKISKXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-4-17(29)12-7-15(23)20(16(24)8-12)18-9-14(21(25)30)22(31-18)27-19-6-5-13(11(3)28)10(2)26-19/h5-9,11,17,28-29H,4H2,1-3H3,(H2,25,30)(H,26,27).
What are the key properties of 5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 4.74, 7 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-(1-hydroxypropyl)phenyl]-2-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 91270803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).