1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one

C26H25FN2O4S — CID 58065520

IUPAC1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1
InChIInChI=1S/C26H25FN2O4S/c1-4-24(30)17-5-8-25(21(27)13-17)33-20-12-18(11-19(14-20)32-16(2)15-31-3)22-6-7-23(29-22)26-28-9-10-34-26/h5-14,16,29H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyXDDCQSKJMOKIDF-INIZCTEOSA-N
MW480.56 g/mol
LogP6.74
Rot. Bonds10

About 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one

1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one (PubChem CID 58065520) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one
PubChem CID58065520
Molecular FormulaC26H25FN2O4S
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC Name1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1
InChIInChI=1S/C26H25FN2O4S/c1-4-24(30)17-5-8-25(21(27)13-17)33-20-12-18(11-19(14-20)32-16(2)15-31-3)22-6-7-23(29-22)26-28-9-10-34-26/h5-14,16,29H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyXDDCQSKJMOKIDF-INIZCTEOSA-N
XLogP6.74
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one (CID 58065520) is 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one is CCC(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one?
The InChIKey is XDDCQSKJMOKIDF-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-4-24(30)17-5-8-25(21(27)13-17)33-20-12-18(11-19(14-20)32-16(2)15-31-3)22-6-7-23(29-22)26-28-9-10-34-26/h5-14,16,29H,4,15H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one?
1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one has a molecular weight of 480.56 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]propan-1-one is sourced from PubChem (CID 58065520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).