methyl (5R)-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

C27H23F3N4O3S — CID 86680803

About methyl (5R)-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

methyl (5R)-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 (PubChem CID 86680803) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is methyl (5R)-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.

Molecular Properties

• Compound Name: methyl (5R)-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
• PubChem CID: 86680803
• Molecular Formula: C27H23F3N4O3S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.14
• IUPAC Name: methyl (5R)-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
• SMILES: COC(=O)c1ccc2c(c1)CCC[C@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1
• InChI: InChI=1S/C27H23F3N4O3S/c1-15-10-20(33-23(11-15)34-22-13-18(7-9-31-22)27(28,29)30)21-14-32-25(38-21)26(36)8-3-4-16-12-17(24(35)37-2)5-6-19(16)26/h5-7,9-14,36H,3-4,8H2,1-2H3,(H,31,33,34)/t26-/m1/s1
• InChIKey: RYMMKCBZEWSFFV-AREMUKBSSA-N
• XLogP: 6.03
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-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?

The IUPAC name of methyl (5R)-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 (CID 86680803) is methyl (5R)-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.

What is the SMILES notation for methyl (5R)-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?

The canonical SMILES for methyl (5R)-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 is COC(=O)c1ccc2c(c1)CCC[C@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1.

What is the InChIKey of methyl (5R)-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?

The InChIKey is RYMMKCBZEWSFFV-AREMUKBSSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c1-15-10-20(33-23(11-15)34-22-13-18(7-9-31-22)27(28,29)30)21-14-32-25(38-21)26(36)8-3-4-16-12-17(24(35)37-2)5-6-19(16)26/h5-7,9-14,36H,3-4,8H2,1-2H3,(H,31,33,34)/t26-/m1/s1.

What are the key properties of methyl (5R)-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?

methyl (5R)-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 has a molecular weight of 540.57 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-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 is sourced from PubChem (CID 86680803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).