4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C27H27F3N4O3 — CID 170548446

About 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 170548446) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
• PubChem CID: 170548446
• Molecular Formula: C27H27F3N4O3
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.20
• IUPAC Name: 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5C(F)(F)F)c3C#N)COC(C)(C)C4)C2)C1
• InChI: InChI=1S/C27H27F3N4O3/c1-4-22(36)34-14-26(15-34)7-8-33(13-26)24-18(11-31)23(19-12-37-25(2,3)10-21(19)32-24)17-9-16(35)5-6-20(17)27(28,29)30/h4-6,9,35H,1,7-8,10,12-15H2,2-3H3
• InChIKey: DSFNZTPYFVNPPR-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 89.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

The IUPAC name of 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 170548446) is 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5C(F)(F)F)c3C#N)COC(C)(C)C4)C2)C1.

What is the InChIKey of 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

The InChIKey is DSFNZTPYFVNPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-4-22(36)34-14-26(15-34)7-8-33(13-26)24-18(11-31)23(19-12-37-25(2,3)10-21(19)32-24)17-9-16(35)5-6-20(17)27(28,29)30/h4-6,9,35H,1,7-8,10,12-15H2,2-3H3.

What are the key properties of 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 512.53 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-hydroxy-2-(trifluoromethyl)phenyl]-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 170548446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).