4-(2-amino-6-fluorophenyl)-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

C26H28FN5O2 — CID 170925906

About 4-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-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 170925906) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-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: 170925906
• Molecular Formula: C26H28FN5O2
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.22
• IUPAC Name: 4-(2-amino-6-fluorophenyl)-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(-c5c(N)cccc5F)c3C#N)COC(C)(C)C4)C2)C1
• InChI: InChI=1S/C26H28FN5O2/c1-4-21(33)32-14-26(15-32)8-9-31(13-26)24-16(11-28)22(23-18(27)6-5-7-19(23)29)17-12-34-25(2,3)10-20(17)30-24/h4-7H,1,8-10,12-15,29H2,2-3H3
• InChIKey: HIZKXGGGDBQBIT-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 95.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-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 170925906) is 4-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-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(-c5c(N)cccc5F)c3C#N)COC(C)(C)C4)C2)C1.

What is the InChIKey of 4-(2-amino-6-fluorophenyl)-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 HIZKXGGGDBQBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-4-21(33)32-14-26(15-32)8-9-31(13-26)24-16(11-28)22(23-18(27)6-5-7-19(23)29)17-12-34-25(2,3)10-20(17)30-24/h4-7H,1,8-10,12-15,29H2,2-3H3.

What are the key properties of 4-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-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 461.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-6-fluorophenyl)-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 170925906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).