2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H24F2N6S — CID 176630706

About 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 176630706) has the molecular formula C28H24F2N6S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 176630706
• Molecular Formula: C28H24F2N6S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CNC5)C4)cc13)CCC2
• InChI: InChI=1S/C28H24F2N6S/c1-35(27-34-24(23(11-31)37-27)16-5-7-17(29)8-6-16)26-19-3-2-4-22(19)33-25-20(26)9-18(10-21(25)30)36-14-28(15-36)12-32-13-28/h5-10,32H,2-4,12-15H2,1H3
• InChIKey: YETWUQLSSPVFKZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 68.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 176630706) is 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CNC5)C4)cc13)CCC2.

What is the InChIKey of 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is YETWUQLSSPVFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6S/c1-35(27-34-24(23(11-31)37-27)16-5-7-17(29)8-6-16)26-19-3-2-4-22(19)33-25-20(26)9-18(10-21(25)30)36-14-28(15-36)12-32-13-28/h5-10,32H,2-4,12-15H2,1H3.

What are the key properties of 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 514.61 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 176630706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).