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

C22H22F3N3O3S — CID 59526073

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(C(C)(C)O)c(F)n3)s2)c(F)c1
InChIInChI=1S/C22H22F3N3O3S/c1-21(2,30)10-7-13(23)17(14(24)8-10)15-9-11(19(26)29)20(32-15)28-16-6-5-12(18(25)27-16)22(3,4)31/h5-9,30-31H,1-4H3,(H2,26,29)(H,27,28)
InChIKeyIPXXUPYDRVLOKN-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.52
Rot. Bonds6

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59526073) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59526073
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(C(C)(C)O)c(F)n3)s2)c(F)c1
InChIInChI=1S/C22H22F3N3O3S/c1-21(2,30)10-7-13(23)17(14(24)8-10)15-9-11(19(26)29)20(32-15)28-16-6-5-12(18(25)27-16)22(3,4)31/h5-9,30-31H,1-4H3,(H2,26,29)(H,27,28)
InChIKeyIPXXUPYDRVLOKN-UHFFFAOYSA-N
XLogP4.52
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide
CID 44555293
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
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
2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid
CID 67083788
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide
CID 59526402
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-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
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 123186340
[1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazol-4-yl]methylcarbamic acid
CID 70869705
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
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide
CID 44608312
6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 59525616

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 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) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(C(C)(C)O)c(F)n3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is IPXXUPYDRVLOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-21(2,30)10-7-13(23)17(14(24)8-10)15-9-11(19(26)29)20(32-15)28-16-6-5-12(18(25)27-16)22(3,4)31/h5-9,30-31H,1-4H3,(H2,26,29)(H,27,28).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.52, 6 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-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59526073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).