5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid

C22H20N4O5S — CID 66682402

IUPAC5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(C(=O)O)cn2)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C22H20N4O5S/c1-13(12-29-2)30-15-7-14(17-3-4-18(26-17)21-23-5-6-32-21)8-16(9-15)31-20-11-24-19(10-25-20)22(27)28/h3-11,13,26H,12H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyIFZPFMCGUYUEOX-ZDUSSCGKSA-N
MW452.49 g/mol
LogP4.50
Rot. Bonds9

About 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid

5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid (PubChem CID 66682402) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid
PubChem CID66682402
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(C(=O)O)cn2)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C22H20N4O5S/c1-13(12-29-2)30-15-7-14(17-3-4-18(26-17)21-23-5-6-32-21)8-16(9-15)31-20-11-24-19(10-25-20)22(27)28/h3-11,13,26H,12H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyIFZPFMCGUYUEOX-ZDUSSCGKSA-N
XLogP4.50
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 58065509
2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole
CID 58065539
(4R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfanylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4-(1-methylcyclopropyl)-4,5-dihydro-1,3-oxazole
CID 163831739
2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 58092809
methyl 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyridine-2-carboxylate
CID 66682510
[5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70867391
(1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol
CID 51042424
5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide
CID 66681311
5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide
CID 88562028
azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
CID 141247681
methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol
CID 70674667
3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 72992298

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid (CID 66682402) is 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid is COC[C@H](C)Oc1cc(Oc2cnc(C(=O)O)cn2)cc(-c2ccc(-c3nccs3)[nH]2)c1.
What is the InChIKey of 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid?
The InChIKey is IFZPFMCGUYUEOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-13(12-29-2)30-15-7-14(17-3-4-18(26-17)21-23-5-6-32-21)8-16(9-15)31-20-11-24-19(10-25-20)22(27)28/h3-11,13,26H,12H2,1-2H3,(H,27,28)/t13-/m0/s1.
What are the key properties of 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid?
5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 66682402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).