1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid

C56H43BrF9N9O8S2 — CID 158093293

About 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid

1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158093293) has the molecular formula C56H43BrF9N9O8S2 and a molecular weight of 1285.03 g/mol. Its IUPAC name is 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 158093293
• Molecular Formula: C56H43BrF9N9O8S2
• Molecular Weight: 1285.03 g/mol
• Exact Mass: 1283.17
• IUPAC Name: 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1ccc2c(c1Br)CCCC2(O)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1.Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCCc4c3ccc(C(=O)O)c4C#N)s2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H22BrF3N4O3S.C27H20F3N5O3S.C2HF3O2/c1-14-10-19(34-22(11-14)35-21-12-15(7-9-32-21)27(29,30)31)20-13-33-25(39-20)26(37)8-3-4-16-18(26)6-5-17(23(16)28)24(36)38-2;1-14-9-20(34-23(10-14)35-22-11-15(6-8-32-22)27(28,29)30)21-13-33-25(39-21)26(38)7-2-3-16-18(12-31)17(24(36)37)4-5-19(16)26;3-2(4,5)1(6)7/h5-7,9-13,37H,3-4,8H2,1-2H3,(H,32,34,35);4-6,8-11,13,38H,2-3,7H2,1H3,(H,36,37)(H,32,34,35);(H,6,7)
• InChIKey: WRIQICULWNXUOC-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 266.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1285.03
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid (CID 158093293) is 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc2c(c1Br)CCCC2(O)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1.Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCCc4c3ccc(C(=O)O)c4C#N)s2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is WRIQICULWNXUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF3N4O3S.C27H20F3N5O3S.C2HF3O2/c1-14-10-19(34-22(11-14)35-21-12-15(7-9-32-21)27(29,30)31)20-13-33-25(39-20)26(37)8-3-4-16-18(26)6-5-17(23(16)28)24(36)38-2;1-14-9-20(34-23(10-14)35-22-11-15(6-8-32-22)27(28,29)30)21-13-33-25(39-21)26(38)7-2-3-16-18(12-31)17(24(36)37)4-5-19(16)26;3-2(4,5)1(6)7/h5-7,9-13,37H,3-4,8H2,1-2H3,(H,32,34,35);4-6,8-11,13,38H,2-3,7H2,1H3,(H,36,37)(H,32,34,35);(H,6,7).

What are the key properties of 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid?

1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1285.03 g/mol, XLogP of 13.24, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;methyl 1-bromo-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158093293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).