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

C25H23FN4O3S — CID 59525798

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(-c4ccc(CO)nc4)n3)s2)c(F)c1
InChIInChI=1S/C25H23FN4O3S/c1-25(2,33)15-7-9-17(19(26)10-15)21-11-18(23(27)32)24(34-21)30-22-5-3-4-20(29-22)14-6-8-16(13-31)28-12-14/h3-12,31,33H,13H2,1-2H3,(H2,27,32)(H,29,30)
InChIKeyWVEHALLUYGHRFM-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.57
Rot. Bonds7

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

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525798) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525798
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(-c4ccc(CO)nc4)n3)s2)c(F)c1
InChIInChI=1S/C25H23FN4O3S/c1-25(2,33)15-7-9-17(19(26)10-15)21-11-18(23(27)32)24(34-21)30-22-5-3-4-20(29-22)14-6-8-16(13-31)28-12-14/h3-12,31,33H,13H2,1-2H3,(H2,27,32)(H,29,30)
InChIKeyWVEHALLUYGHRFM-UHFFFAOYSA-N
XLogP4.57
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525798) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(-c4ccc(CO)nc4)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is WVEHALLUYGHRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-25(2,33)15-7-9-17(19(26)10-15)21-11-18(23(27)32)24(34-21)30-22-5-3-4-20(29-22)14-6-8-16(13-31)28-12-14/h3-12,31,33H,13H2,1-2H3,(H2,27,32)(H,29,30).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).