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

C21H21F2N3O3S — CID 59525940

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CCO)n3)s2)c(F)c1
InChIInChI=1S/C21H21F2N3O3S/c1-21(2,29)11-8-14(22)18(15(23)9-11)16-10-13(19(24)28)20(30-16)26-17-5-3-4-12(25-17)6-7-27/h3-5,8-10,27,29H,6-7H2,1-2H3,(H2,24,28)(H,25,26)
InChIKeyNPLKJSUXMGCYAQ-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.69
Rot. Bonds7

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525940) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525940
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CCO)n3)s2)c(F)c1
InChIInChI=1S/C21H21F2N3O3S/c1-21(2,29)11-8-14(22)18(15(23)9-11)16-10-13(19(24)28)20(30-16)26-17-5-3-4-12(25-17)6-7-27/h3-5,8-10,27,29H,6-7H2,1-2H3,(H2,24,28)(H,25,26)
InChIKeyNPLKJSUXMGCYAQ-UHFFFAOYSA-N
XLogP3.69
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525940) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CCO)n3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is NPLKJSUXMGCYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-21(2,29)11-8-14(22)18(15(23)9-11)16-10-13(19(24)28)20(30-16)26-17-5-3-4-12(25-17)6-7-27/h3-5,8-10,27,29H,6-7H2,1-2H3,(H2,24,28)(H,25,26).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 3.69, 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-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).