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

C24H22FN3O4S — CID 58065543

IUPAC3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(N)=O)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C24H22FN3O4S/c1-14(13-30-2)31-17-9-16(20-4-5-21(28-20)24-27-7-8-33-24)10-18(12-17)32-22-6-3-15(23(26)29)11-19(22)25/h3-12,14,28H,13H2,1-2H3,(H2,26,29)/t14-/m0/s1
InChIKeyQIIFNVXXDWTDPR-AWEZNQCLSA-N
MW467.52 g/mol
LogP5.25
Rot. Bonds9

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

3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide (PubChem CID 58065543) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide
PubChem CID58065543
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(N)=O)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C24H22FN3O4S/c1-14(13-30-2)31-17-9-16(20-4-5-21(28-20)24-27-7-8-33-24)10-18(12-17)32-22-6-3-15(23(26)29)11-19(22)25/h3-12,14,28H,13H2,1-2H3,(H2,26,29)/t14-/m0/s1
InChIKeyQIIFNVXXDWTDPR-AWEZNQCLSA-N
XLogP5.25
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide?
The IUPAC name of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide (CID 58065543) is 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide.
What is the SMILES notation for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide?
The canonical SMILES for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide is COC[C@H](C)Oc1cc(Oc2ccc(C(N)=O)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1.
What is the InChIKey of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide?
The InChIKey is QIIFNVXXDWTDPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-14(13-30-2)31-17-9-16(20-4-5-21(28-20)24-27-7-8-33-24)10-18(12-17)32-22-6-3-15(23(26)29)11-19(22)25/h3-12,14,28H,13H2,1-2H3,(H2,26,29)/t14-/m0/s1.
What are the key properties of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide?
3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide has a molecular weight of 467.52 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzamide is sourced from PubChem (CID 58065543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).