2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H28F2N6S — CID 175906718

About 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 175906718) has the molecular formula C29H28F2N6S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 175906718
• Molecular Formula: C29H28F2N6S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.21
• IUPAC Name: 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(C)C)nc2c(F)cc(N3C[C@@H]4C[C@H]3CN4)cc12
• InChI: InChI=1S/C29H28F2N6S/c1-4-36(29-35-27(26(13-32)38-29)17-5-7-18(30)8-6-17)25-12-24(16(2)3)34-28-22(25)10-20(11-23(28)31)37-15-19-9-21(37)14-33-19/h5-8,10-12,16,19,21,33H,4,9,14-15H2,1-3H3/t19-,21-/m0/s1
• InChIKey: OZERDZVZISFABY-FPOVZHCZSA-N
• XLogP: 6.34
• TPSA: 68.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 175906718) is 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(C)C)nc2c(F)cc(N3C[C@@H]4C[C@H]3CN4)cc12.

What is the InChIKey of 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is OZERDZVZISFABY-FPOVZHCZSA-N. The full InChI is InChI=1S/C29H28F2N6S/c1-4-36(29-35-27(26(13-32)38-29)17-5-7-18(30)8-6-17)25-12-24(16(2)3)34-28-22(25)10-20(11-23(28)31)37-15-19-9-21(37)14-33-19/h5-8,10-12,16,19,21,33H,4,9,14-15H2,1-3H3/t19-,21-/m0/s1.

What are the key properties of 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 530.65 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 175906718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).