5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

C28H23F3N4O3 — CID 70983734

About 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70983734) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• PubChem CID: 70983734
• Molecular Formula: C28H23F3N4O3
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.17
• IUPAC Name: 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCCc4cc(C(=O)O)ccc43)nc2)c1
• InChI: InChI=1S/C28H23F3N4O3/c1-16-11-22(34-25(12-16)35-24-14-20(8-10-32-24)28(29,30)31)19-5-7-23(33-15-19)27(38)9-2-3-17-13-18(26(36)37)4-6-21(17)27/h4-8,10-15,38H,2-3,9H2,1H3,(H,36,37)(H,32,34,35)
• InChIKey: SBMNBRDVMKTBEU-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70983734) is 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

What is the SMILES notation for 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The canonical SMILES for 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCCc4cc(C(=O)O)ccc43)nc2)c1.

What is the InChIKey of 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The InChIKey is SBMNBRDVMKTBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3/c1-16-11-22(34-25(12-16)35-24-14-20(8-10-32-24)28(29,30)31)19-5-7-23(33-15-19)27(38)9-2-3-17-13-18(26(36)37)4-6-21(17)27/h4-8,10-15,38H,2-3,9H2,1H3,(H,36,37)(H,32,34,35).

What are the key properties of 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 520.51 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70983734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).