(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

C26H30N4O4S — CID 163831739

IUPAC(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
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(SC)cn2)cc(-c2ccc(C3=N[C@H](C4(C)CC4)CO3)[nH]2)c1
InChIInChI=1S/C26H30N4O4S/c1-16(14-31-3)33-18-9-17(10-19(11-18)34-23-12-28-24(35-4)13-27-23)20-5-6-21(29-20)25-30-22(15-32-25)26(2)7-8-26/h5-6,9-13,16,22,29H,7-8,14-15H2,1-4H3/t16-,22-/m0/s1
InChIKeyOEERTYLYOHZUAX-AOMKIAJQSA-N
MW494.62 g/mol
LogP5.35
Rot. Bonds10

About (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

(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 (PubChem CID 163831739) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163831739
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name(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
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(SC)cn2)cc(-c2ccc(C3=N[C@H](C4(C)CC4)CO3)[nH]2)c1
InChIInChI=1S/C26H30N4O4S/c1-16(14-31-3)33-18-9-17(10-19(11-18)34-23-12-28-24(35-4)13-27-23)20-5-6-21(29-20)25-30-22(15-32-25)26(2)7-8-26/h5-6,9-13,16,22,29H,7-8,14-15H2,1-4H3/t16-,22-/m0/s1
InChIKeyOEERTYLYOHZUAX-AOMKIAJQSA-N
XLogP5.35
TPSA90.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H](C)Oc1cc(Oc2cnc(SC)cn2)cc(-c2ccc(C3=N[C@H](C4(C)CC4)CO3)[nH]2)c1.
What is the InChIKey of (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?
The InChIKey is OEERTYLYOHZUAX-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-16(14-31-3)33-18-9-17(10-19(11-18)34-23-12-28-24(35-4)13-27-23)20-5-6-21(29-20)25-30-22(15-32-25)26(2)7-8-26/h5-6,9-13,16,22,29H,7-8,14-15H2,1-4H3/t16-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.62 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163831739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).