5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C23H27FN4O4S2 — CID 68737984

IUPAC5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNCCS(C)(=O)=O)n3)s2)c(F)c1
InChIInChI=1S/C23H27FN4O4S2/c1-14(13-29)15-6-7-17(19(24)10-15)20-11-18(22(25)30)23(33-20)28-21-5-3-4-16(27-21)12-26-8-9-34(2,31)32/h3-7,10-11,14,26,29H,8-9,12-13H2,1-2H3,(H2,25,30)(H,27,28)
InChIKeyWWWRIIYKUKBCDC-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.02
Rot. Bonds11

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

5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 68737984) has the molecular formula C23H27FN4O4S2 and a molecular weight of 506.63 g/mol. Its IUPAC name is 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID68737984
Molecular FormulaC23H27FN4O4S2
Molecular Weight506.63 g/mol
Exact Mass506.15
IUPAC Name5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNCCS(C)(=O)=O)n3)s2)c(F)c1
InChIInChI=1S/C23H27FN4O4S2/c1-14(13-29)15-6-7-17(19(24)10-15)20-11-18(22(25)30)23(33-20)28-21-5-3-4-16(27-21)12-26-8-9-34(2,31)32/h3-7,10-11,14,26,29H,8-9,12-13H2,1-2H3,(H2,25,30)(H,27,28)
InChIKeyWWWRIIYKUKBCDC-UHFFFAOYSA-N
XLogP3.02
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-Hydroxypropan-2-yl)phenyl]-2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25124143
5-[2-Fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123162
5-[2,6-Difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123163
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-phenyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123166
5-(2-Fluoro-4-(1-hydroxy-1-methylethyl)phenyl)-2-((6-(hydroxymethyl)-2-pyridinyl)amino)-3-thiophenecarboxamide
CID 25123485
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-[(6-{[(2-hydroxy-1,2-dimethylpropyl)amino]methyl}pyridin-2-yl)amino]thiophene-3-carboxamide
CID 25123488
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-[(6-{[(3S)-3-methylmorpholin-4-yl]methyl}pyridin-2-yl)amino]thiophene-3-carboxamide
CID 25123815
2-[[6-[(Dimethylamino)methyl]-2-pyridinyl]amino]-5-(2-fluorophenyl)thiophene-3-carboxamide
CID 25123816
5-(4-Fluorophenyl)-2-[[6-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125152
5-[2-Fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125153
5-(4-Fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125494
5-(4-Fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125495

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 68737984) is 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNCCS(C)(=O)=O)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is WWWRIIYKUKBCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S2/c1-14(13-29)15-6-7-17(19(24)10-15)20-11-18(22(25)30)23(33-20)28-21-5-3-4-16(27-21)12-26-8-9-34(2,31)32/h3-7,10-11,14,26,29H,8-9,12-13H2,1-2H3,(H2,25,30)(H,27,28).
What are the key properties of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 68737984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).