(1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol

C22H19ClF5N3O2 — CID 24779868

About (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol

(1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol (PubChem CID 24779868) has the molecular formula C22H19ClF5N3O2 and a molecular weight of 487.86 g/mol. Its IUPAC name is (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol.

Molecular Properties

• Compound Name: (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
• PubChem CID: 24779868
• Molecular Formula: C22H19ClF5N3O2
• Molecular Weight: 487.86 g/mol
• Exact Mass: 487.11
• IUPAC Name: (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
• SMILES: COc1c(F)c(Cl)cc2c1[C@H](C)C[C@](O)(C(F)(F)F)[C@H]2Nc1cc(F)cc2nc(C)ncc12
• InChI: InChI=1S/C22H19ClF5N3O2/c1-9-7-21(32,22(26,27)28)20(12-6-14(23)18(25)19(33-3)17(9)12)31-16-5-11(24)4-15-13(16)8-29-10(2)30-15/h4-6,8-9,20,31-32H,7H2,1-3H3/t9-,20+,21-/m1/s1
• InChIKey: OBOUBPMZXJPFLU-CGJPHRAZSA-N
• XLogP: 5.83
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.86
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol?

The IUPAC name of (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol (CID 24779868) is (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol.

What is the SMILES notation for (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol?

The canonical SMILES for (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol is COc1c(F)c(Cl)cc2c1[C@H](C)C[C@](O)(C(F)(F)F)[C@H]2Nc1cc(F)cc2nc(C)ncc12.

What is the InChIKey of (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol?

The InChIKey is OBOUBPMZXJPFLU-CGJPHRAZSA-N. The full InChI is InChI=1S/C22H19ClF5N3O2/c1-9-7-21(32,22(26,27)28)20(12-6-14(23)18(25)19(33-3)17(9)12)31-16-5-11(24)4-15-13(16)8-29-10(2)30-15/h4-6,8-9,20,31-32H,7H2,1-3H3/t9-,20+,21-/m1/s1.

What are the key properties of (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol?

(1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol has a molecular weight of 487.86 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol is sourced from PubChem (CID 24779868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).