6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate

C73H61Cl3F6N20O15 — CID 167678614

IUPAC6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nnn(C)c2C(=O)O)nc1.COC(=O)c1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2Cl)nc1.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C25H19ClF4N6O3.C19H17ClFN5O4.C18H15ClFN5O4.C11H10N4O4/c1-13(17-9-16(27)12-33-24(17)26)39-22(38)10-19-23(34-35-36(19)2)18-4-3-15(11-32-18)20(37)7-14-5-6-31-21(8-14)25(28,29)30;1-10(13-6-12(21)9-23-18(13)20)30-16(27)7-15-17(24-25-26(15)2)14-5-4-11(8-22-14)19(28)29-3;1-9(12-5-11(20)8-22-17(12)19)29-15(26)6-14-16(23-24-25(14)2)13-4-3-10(7-21-13)18(27)28;1-15-9(10(16)17)8(13-14-15)7-4-3-6(5-12-7)11(18)19-2/h3-6,8-9,11-13H,7,10H2,1-2H3;4-6,8-10H,7H2,1-3H3;3-5,7-9H,6H2,1-2H3,(H,27,28);3-5H,1-2H3,(H,16,17)/t13-;10-;9-;/m111./s1
InChIKeyVEODABYGVIFMTB-PIHWKWRQSA-N
MW1678.76 g/mol
LogP10.42
Rot. Bonds23

About 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate

6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate (PubChem CID 167678614) has the molecular formula C73H61Cl3F6N20O15 and a molecular weight of 1678.76 g/mol. Its IUPAC name is 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate
PubChem CID167678614
Molecular FormulaC73H61Cl3F6N20O15
Molecular Weight1678.76 g/mol
Exact Mass1676.36
IUPAC Name6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nnn(C)c2C(=O)O)nc1.COC(=O)c1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2Cl)nc1.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C25H19ClF4N6O3.C19H17ClFN5O4.C18H15ClFN5O4.C11H10N4O4/c1-13(17-9-16(27)12-33-24(17)26)39-22(38)10-19-23(34-35-36(19)2)18-4-3-15(11-32-18)20(37)7-14-5-6-31-21(8-14)25(28,29)30;1-10(13-6-12(21)9-23-18(13)20)30-16(27)7-15-17(24-25-26(15)2)14-5-4-11(8-22-14)19(28)29-3;1-9(12-5-11(20)8-22-17(12)19)29-15(26)6-14-16(23-24-25(14)2)13-4-3-10(7-21-13)18(27)28;1-15-9(10(16)17)8(13-14-15)7-4-3-6(5-12-7)11(18)19-2/h3-6,8-9,11-13H,7,10H2,1-2H3;4-6,8-10H,7H2,1-3H3;3-5,7-9H,6H2,1-2H3,(H,27,28);3-5H,1-2H3,(H,16,17)/t13-;10-;9-;/m111./s1
InChIKeyVEODABYGVIFMTB-PIHWKWRQSA-N
XLogP10.42
TPSA449.13 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.76
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate?
The IUPAC name of 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate (CID 167678614) is 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate?
The canonical SMILES for 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2nnn(C)c2C(=O)O)nc1.COC(=O)c1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2Cl)nc1.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)nnn1C)c1cc(F)cnc1Cl.
What is the InChIKey of 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate?
The InChIKey is VEODABYGVIFMTB-PIHWKWRQSA-N. The full InChI is InChI=1S/C25H19ClF4N6O3.C19H17ClFN5O4.C18H15ClFN5O4.C11H10N4O4/c1-13(17-9-16(27)12-33-24(17)26)39-22(38)10-19-23(34-35-36(19)2)18-4-3-15(11-32-18)20(37)7-14-5-6-31-21(8-14)25(28,29)30;1-10(13-6-12(21)9-23-18(13)20)30-16(27)7-15-17(24-25-26(15)2)14-5-4-11(8-22-14)19(28)29-3;1-9(12-5-11(20)8-22-17(12)19)29-15(26)6-14-16(23-24-25(14)2)13-4-3-10(7-21-13)18(27)28;1-15-9(10(16)17)8(13-14-15)7-4-3-6(5-12-7)11(18)19-2/h3-6,8-9,11-13H,7,10H2,1-2H3;4-6,8-10H,7H2,1-3H3;3-5,7-9H,6H2,1-2H3,(H,27,28);3-5H,1-2H3,(H,16,17)/t13-;10-;9-;/m111./s1.
What are the key properties of 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate?
6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate has a molecular weight of 1678.76 g/mol, XLogP of 10.42, 23 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 167678614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).