5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

C21H19F4N3O3S — CID 59525739

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(O)C(F)(F)F)n3)s2)c(F)c1
InChIInChI=1S/C21H19F4N3O3S/c1-20(2,31)10-6-7-11(13(22)8-10)15-9-12(18(26)30)19(32-15)28-16-5-3-4-14(27-16)17(29)21(23,24)25/h3-9,17,29,31H,1-2H3,(H2,26,30)(H,27,28)
InChIKeyIFAAOSIIKOQPQI-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.61
Rot. Bonds6

About 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525739) has the molecular formula C21H19F4N3O3S and a molecular weight of 469.46 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525739
Molecular FormulaC21H19F4N3O3S
Molecular Weight469.46 g/mol
Exact Mass469.11
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(O)C(F)(F)F)n3)s2)c(F)c1
InChIInChI=1S/C21H19F4N3O3S/c1-20(2,31)10-6-7-11(13(22)8-10)15-9-12(18(26)30)19(32-15)28-16-5-3-4-14(27-16)17(29)21(23,24)25/h3-9,17,29,31H,1-2H3,(H2,26,30)(H,27,28)
InChIKeyIFAAOSIIKOQPQI-UHFFFAOYSA-N
XLogP4.61
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25123485
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525670
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-2-carboxamide
CID 59526137
methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate
CID 59525772
2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 59526101
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 70869759
2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 70911846
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide
CID 59526191
2-[[6-[(2,6-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 59525658
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide
CID 68671572
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide
CID 59526393
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525678

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525739) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(O)C(F)(F)F)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is IFAAOSIIKOQPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3S/c1-20(2,31)10-6-7-11(13(22)8-10)15-9-12(18(26)30)19(32-15)28-16-5-3-4-14(27-16)17(29)21(23,24)25/h3-9,17,29,31H,1-2H3,(H2,26,30)(H,27,28).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).