(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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

C91H103N15O22S4 — CID 165055821

About (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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

(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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 (PubChem CID 165055821) has the molecular formula C91H103N15O22S4 and a molecular weight of 1887.18 g/mol. Its IUPAC name is (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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.

Molecular Properties

• Compound Name: (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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
• PubChem CID: 165055821
• Molecular Formula: C91H103N15O22S4
• Molecular Weight: 1887.18 g/mol
• Exact Mass: 1885.63
• IUPAC Name: (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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
• SMILES: CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1.COCc1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2C(C)=O)cn1.CS(=O)(=O)O.C[C@H]1CN=C(c2ccc(-c3cc(Oc4cnc(S(C)(=O)=O)cn4)cc(O[C@@H](C)CO)c3)[nH]2)O1.O=C(Cc1cnccn1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
• InChI: InChI=1S/C25H25N5O3.C22H24N4O6S.C22H26N2O4S.C21H24N4O6S.CH4O3S/c1-16(31)30-11-5-7-23(30)19-12-21-22(29-25(28-21)20-6-3-4-10-26-20)13-24(19)33-18-9-8-17(15-32-2)27-14-18;1-13-9-25-22(31-13)19-5-4-18(26-19)15-6-16(30-14(2)12-27)8-17(7-15)32-20-10-24-21(11-23-20)33(3,28)29;25-22(14-18-15-23-9-10-24-18)21(13-16-7-11-28-12-8-16)17-1-3-19(4-2-17)29(26,27)20-5-6-20;1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19;1-5(2,3)4/h3-4,6,8-10,12-14,23H,5,7,11,15H2,1-2H3,(H,28,29);4-8,10-11,13-14,26-27H,9,12H2,1-3H3;1-4,9-10,15-16,20-21H,5-8,11-14H2;5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t;13-,14-;21-;14-;/m.010./s1
• InChIKey: VVLANAKWULAOLU-FVAAORLTSA-N
• XLogP: 12.28
• TPSA: 502.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.18
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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?

The IUPAC name of (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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 165055821) is (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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.

What is the SMILES notation for (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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?

The canonical SMILES for (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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 is CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1.COCc1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2C(C)=O)cn1.CS(=O)(=O)O.C[C@H]1CN=C(c2ccc(-c3cc(Oc4cnc(S(C)(=O)=O)cn4)cc(O[C@@H](C)CO)c3)[nH]2)O1.O=C(Cc1cnccn1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.

What is the InChIKey of (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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?

The InChIKey is VVLANAKWULAOLU-FVAAORLTSA-N. The full InChI is InChI=1S/C25H25N5O3.C22H24N4O6S.C22H26N2O4S.C21H24N4O6S.CH4O3S/c1-16(31)30-11-5-7-23(30)19-12-21-22(29-25(28-21)20-6-3-4-10-26-20)13-24(19)33-18-9-8-17(15-32-2)27-14-18;1-13-9-25-22(31-13)19-5-4-18(26-19)15-6-16(30-14(2)12-27)8-17(7-15)32-20-10-24-21(11-23-20)33(3,28)29;25-22(14-18-15-23-9-10-24-18)21(13-16-7-11-28-12-8-16)17-1-3-19(4-2-17)29(26,27)20-5-6-20;1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19;1-5(2,3)4/h3-4,6,8-10,12-14,23H,5,7,11,15H2,1-2H3,(H,28,29);4-8,10-11,13-14,26-27H,9,12H2,1-3H3;1-4,9-10,15-16,20-21H,5-8,11-14H2;5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t;13-,14-;21-;14-;/m.010./s1.

What are the key properties of (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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?

(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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 has a molecular weight of 1887.18 g/mol, XLogP of 12.28, 31 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-1-pyrazin-2-ylbutan-2-one;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone;(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 is sourced from PubChem (CID 165055821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).