2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile

C28H24F2N6O2 — CID 167037437

About 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile

2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile (PubChem CID 167037437) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile
• PubChem CID: 167037437
• Molecular Formula: C28H24F2N6O2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CC2(C1)CN(c1nc3cc(OC)ccc3c(-c3c(C)ccc4[nH]ncc34)c1C#N)CC2(F)F
• InChI: InChI=1S/C28H24F2N6O2/c1-4-23(37)35-12-27(13-35)14-36(15-28(27,29)30)26-19(10-31)25(18-7-6-17(38-3)9-22(18)33-26)24-16(2)5-8-21-20(24)11-32-34-21/h4-9,11H,1,12-15H2,2-3H3,(H,32,34)
• InChIKey: KJHBKTXBHSRNRQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	4.44
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 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile?

The IUPAC name of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile (CID 167037437) is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile?

The canonical SMILES for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile is C=CC(=O)N1CC2(C1)CN(c1nc3cc(OC)ccc3c(-c3c(C)ccc4[nH]ncc34)c1C#N)CC2(F)F.

What is the InChIKey of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile?

The InChIKey is KJHBKTXBHSRNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-4-23(37)35-12-27(13-35)14-36(15-28(27,29)30)26-19(10-31)25(18-7-6-17(38-3)9-22(18)33-26)24-16(2)5-8-21-20(24)11-32-34-21/h4-9,11H,1,12-15H2,2-3H3,(H,32,34).

What are the key properties of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile?

2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile has a molecular weight of 514.54 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 167037437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).