3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone

C93H102N20O24S3 — CID 160514265

IUPAC3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCCS(=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(NC(=O)c3cc(Oc4cnc(S(C)(=O)=O)cn4)cc(O[C@@H](C)CO)c3)[nH]2)O1.Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(O[C@@H](C)CO)c2)cn1
InChIInChI=1S/C25H25N5O3.C23H24N6O5.C23H25N5O7S.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;1-14-9-26-20(11-24-14)28-22(31)16-6-17(33-15(2)13-30)8-18(7-16)34-21-12-25-19(10-27-21)23(32)29-4-3-5-29;1-13-9-26-23(34-13)18-4-5-19(27-18)28-22(30)15-6-16(33-14(2)12-29)8-17(7-15)35-20-10-25-21(11-24-20)36(3,31)32;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);6-12,15,30H,3-5,13H2,1-2H3,(H,26,28,31);4-8,10-11,13-14,27,29H,9,12H2,1-3H3,(H,28,30);5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t;15-;13-,14-;14-;/m.000./s1
InChIKeyGNWMFBJOHRKABZ-MHNKLLQHSA-N
MW1980.16 g/mol
LogP10.96
Rot. Bonds32

About 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone

3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 160514265) has the molecular formula C93H102N20O24S3 and a molecular weight of 1980.16 g/mol. Its IUPAC name is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID160514265
Molecular FormulaC93H102N20O24S3
Molecular Weight1980.16 g/mol
Exact Mass1978.65
IUPAC Name3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCCS(=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(NC(=O)c3cc(Oc4cnc(S(C)(=O)=O)cn4)cc(O[C@@H](C)CO)c3)[nH]2)O1.Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(O[C@@H](C)CO)c2)cn1
InChIInChI=1S/C25H25N5O3.C23H24N6O5.C23H25N5O7S.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;1-14-9-26-20(11-24-14)28-22(31)16-6-17(33-15(2)13-30)8-18(7-16)34-21-12-25-19(10-27-21)23(32)29-4-3-5-29;1-13-9-26-23(34-13)18-4-5-19(27-18)28-22(30)15-6-16(33-14(2)12-29)8-17(7-15)35-20-10-25-21(11-24-20)36(3,31)32;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);6-12,15,30H,3-5,13H2,1-2H3,(H,26,28,31);4-8,10-11,13-14,27,29H,9,12H2,1-3H3,(H,28,30);5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t;15-;13-,14-;14-;/m.000./s1
InChIKeyGNWMFBJOHRKABZ-MHNKLLQHSA-N
XLogP10.96
TPSA584.99 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds32
Heavy Atoms140
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001980.16
LogP ≤ 510.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (CID 160514265) is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone 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(NC(=O)c3cc(Oc4cnc(S(C)(=O)=O)cn4)cc(O[C@@H](C)CO)c3)[nH]2)O1.Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(O[C@@H](C)CO)c2)cn1.
What is the InChIKey of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is GNWMFBJOHRKABZ-MHNKLLQHSA-N. The full InChI is InChI=1S/C25H25N5O3.C23H24N6O5.C23H25N5O7S.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;1-14-9-26-20(11-24-14)28-22(31)16-6-17(33-15(2)13-30)8-18(7-16)34-21-12-25-19(10-27-21)23(32)29-4-3-5-29;1-13-9-26-23(34-13)18-4-5-19(27-18)28-22(30)15-6-16(33-14(2)12-29)8-17(7-15)35-20-10-25-21(11-24-20)36(3,31)32;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);6-12,15,30H,3-5,13H2,1-2H3,(H,26,28,31);4-8,10-11,13-14,27,29H,9,12H2,1-3H3,(H,28,30);5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t;15-;13-,14-;14-;/m.000./s1.
What are the key properties of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 1980.16 g/mol, XLogP of 10.96, 32 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxybenzamide;methanesulfonic acid;1-[2-[6-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 160514265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).