3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide

C89H107FN14O19S5 — CID 161435100

IUPAC3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCCOC1CCC([C@@H](C(=O)Cc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1.COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1.C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1.O=C(Cc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cncc21
InChIInChI=1S/C24H26N6O5.C23H35NO4S2.C21H23FN4O4S2.C21H23N3O6S/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30;1-2-12-28-18-10-8-17(9-11-18)23(16-6-4-3-5-7-16)19(25)13-20-24-14-22(30-20)29-15-21(26)27;22-20-12-24-21(31-20)8-18(27)16(7-13-3-5-30-6-4-13)26-17-10-23-11-19(15(17)9-25-26)32(28,29)14-1-2-14;1-14(13-25)29-17-10-15(21(26)22-20-8-9-24(2)23-20)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31);14,16-18,23H,2-13,15H2,1H3,(H,26,27);9-14,16H,1-8H2;4-12,14,25H,13H2,1-3H3,(H,22,23,26)/t16-;17?,18?,23-;16-;14-/m0000/s1
InChIKeyVYNQRQXRTPZKLC-PQKAOGOQSA-N
MW1856.25 g/mol
LogP14.25
Rot. Bonds36

About 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide

3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 161435100) has the molecular formula C89H107FN14O19S5 and a molecular weight of 1856.25 g/mol. Its IUPAC name is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound Name3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID161435100
Molecular FormulaC89H107FN14O19S5
Molecular Weight1856.25 g/mol
Exact Mass1854.64
IUPAC Name3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCCOC1CCC([C@@H](C(=O)Cc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1.COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1.C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1.O=C(Cc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cncc21
InChIInChI=1S/C24H26N6O5.C23H35NO4S2.C21H23FN4O4S2.C21H23N3O6S/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30;1-2-12-28-18-10-8-17(9-11-18)23(16-6-4-3-5-7-16)19(25)13-20-24-14-22(30-20)29-15-21(26)27;22-20-12-24-21(31-20)8-18(27)16(7-13-3-5-30-6-4-13)26-17-10-23-11-19(15(17)9-25-26)32(28,29)14-1-2-14;1-14(13-25)29-17-10-15(21(26)22-20-8-9-24(2)23-20)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31);14,16-18,23H,2-13,15H2,1H3,(H,26,27);9-14,16H,1-8H2;4-12,14,25H,13H2,1-3H3,(H,22,23,26)/t16-;17?,18?,23-;16-;14-/m0000/s1
InChIKeyVYNQRQXRTPZKLC-PQKAOGOQSA-N
XLogP14.25
TPSA428.94 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001856.25
LogP ≤ 514.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide 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-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide (CID 161435100) is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide is CCCOC1CCC([C@@H](C(=O)Cc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1.COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1.C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1.O=C(Cc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cncc21.
What is the InChIKey of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is VYNQRQXRTPZKLC-PQKAOGOQSA-N. The full InChI is InChI=1S/C24H26N6O5.C23H35NO4S2.C21H23FN4O4S2.C21H23N3O6S/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30;1-2-12-28-18-10-8-17(9-11-18)23(16-6-4-3-5-7-16)19(25)13-20-24-14-22(30-20)29-15-21(26)27;22-20-12-24-21(31-20)8-18(27)16(7-13-3-5-30-6-4-13)26-17-10-23-11-19(15(17)9-25-26)32(28,29)14-1-2-14;1-14(13-25)29-17-10-15(21(26)22-20-8-9-24(2)23-20)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31);14,16-18,23H,2-13,15H2,1H3,(H,26,27);9-14,16H,1-8H2;4-12,14,25H,13H2,1-3H3,(H,22,23,26)/t16-;17?,18?,23-;16-;14-/m0000/s1.
What are the key properties of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide?
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 1856.25 g/mol, XLogP of 14.25, 36 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide;2-[[2-[(3S)-3-cyclohexyl-2-oxo-3-(4-propoxycyclohexyl)propyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid;(3S)-3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one;3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 161435100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).