4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride

C78H91ClF8N8O22 — CID 158144079

About 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride

4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride (PubChem CID 158144079) has the molecular formula C78H91ClF8N8O22 and a molecular weight of 1680.06 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride
• PubChem CID: 158144079
• Molecular Formula: C78H91ClF8N8O22
• Molecular Weight: 1680.06 g/mol
• Exact Mass: 1678.58
• IUPAC Name: 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1cnc(OCCO)c(OC)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cnc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cnc1OCCO.COc1cc(C(=O)O)cnc1OCCO.Cl
• InChI: InChI=1S/C32H37F4N3O7.C27H29F4N3O5.C10H13NO5.C9H11NO5.ClH/c1-29(2,3)46-28(42)39-30(4,5)21-16-23(19-7-9-22(33)10-8-19)38-26(17-21)31(43,32(34,35)36)12-11-24(41)20-15-25(44-6)27(37-18-20)45-14-13-40;1-25(2,32)18-13-20(16-4-6-19(28)7-5-16)34-23(14-18)26(37,27(29,30)31)9-8-21(36)17-12-22(38-3)24(33-15-17)39-11-10-35;1-14-8-5-7(10(13)15-2)6-11-9(8)16-4-3-12;1-14-7-4-6(9(12)13)5-10-8(7)15-3-2-11;/h7-10,15-18,40,43H,11-14H2,1-6H3,(H,39,42);4-7,12-15,35,37H,8-11,32H2,1-3H3;5-6,12H,3-4H2,1-2H3;4-5,11H,2-3H2,1H3,(H,12,13);1H
• InChIKey: GIJRKKDMSSMEPR-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 434.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1680.06
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride?

The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride (CID 158144079) is 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride.

What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride?

The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride is COC(=O)c1cnc(OCCO)c(OC)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cnc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cnc1OCCO.COc1cc(C(=O)O)cnc1OCCO.Cl.

What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride?

The InChIKey is GIJRKKDMSSMEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N3O7.C27H29F4N3O5.C10H13NO5.C9H11NO5.ClH/c1-29(2,3)46-28(42)39-30(4,5)21-16-23(19-7-9-22(33)10-8-19)38-26(17-21)31(43,32(34,35)36)12-11-24(41)20-15-25(44-6)27(37-18-20)45-14-13-40;1-25(2,32)18-13-20(16-4-6-19(28)7-5-16)34-23(14-18)26(37,27(29,30)31)9-8-21(36)17-12-22(38-3)24(33-15-17)39-11-10-35;1-14-8-5-7(10(13)15-2)6-11-9(8)16-4-3-12;1-14-7-4-6(9(12)13)5-10-8(7)15-3-2-11;/h7-10,15-18,40,43H,11-14H2,1-6H3,(H,39,42);4-7,12-15,35,37H,8-11,32H2,1-3H3;5-6,12H,3-4H2,1-2H3;4-5,11H,2-3H2,1H3,(H,12,13);1H.

What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride?

4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride has a molecular weight of 1680.06 g/mol, XLogP of 10.93, 33 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]pentan-1-one;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[6-(2-hydroxyethoxy)-5-methoxy-3-pyridinyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylic acid;methyl 6-(2-hydroxyethoxy)-5-methoxypyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 158144079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).