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

C24H25FN6O3S — CID 59525789

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(CCO)nn4)n3)s2)c(F)c1
InChIInChI=1S/C24H25FN6O3S/c1-24(2,34)14-6-7-17(19(25)10-14)20-11-18(22(26)33)23(35-20)28-21-5-3-4-15(27-21)12-31-13-16(8-9-32)29-30-31/h3-7,10-11,13,32,34H,8-9,12H2,1-2H3,(H2,26,33)(H,27,28)
InChIKeyWUMKAGGBQRSLON-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.19
Rot. Bonds9

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

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525789) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525789
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(CCO)nn4)n3)s2)c(F)c1
InChIInChI=1S/C24H25FN6O3S/c1-24(2,34)14-6-7-17(19(25)10-14)20-11-18(22(26)33)23(35-20)28-21-5-3-4-15(27-21)12-31-13-16(8-9-32)29-30-31/h3-7,10-11,13,32,34H,8-9,12H2,1-2H3,(H2,26,33)(H,27,28)
InChIKeyWUMKAGGBQRSLON-UHFFFAOYSA-N
XLogP3.19
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525789) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(CCO)nn4)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is WUMKAGGBQRSLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-24(2,34)14-6-7-17(19(25)10-14)20-11-18(22(26)33)23(35-20)28-21-5-3-4-15(27-21)12-31-13-16(8-9-32)29-30-31/h3-7,10-11,13,32,34H,8-9,12H2,1-2H3,(H2,26,33)(H,27,28).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).