2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C33H33F2N7O3S — CID 175681690

About 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 175681690) has the molecular formula C33H33F2N7O3S and a molecular weight of 645.74 g/mol. Its IUPAC name is 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 175681690
• Molecular Formula: C33H33F2N7O3S
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.23
• IUPAC Name: 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: C[C@H]1CN(CC(=O)N2CC(O)C2)CCN1c1cc(F)c2nc3c(c(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c2c1)CC[C@@H]3O
• InChI: InChI=1S/C33H33F2N7O3S/c1-18-14-40(17-28(45)41-15-22(43)16-41)9-10-42(18)21-11-24-30(25(35)12-21)37-31-23(7-8-26(31)44)32(24)39(2)33-38-29(27(13-36)46-33)19-3-5-20(34)6-4-19/h3-6,11-12,18,22,26,43-44H,7-10,14-17H2,1-2H3/t18-,26-/m0/s1
• InChIKey: CYOWFODBBUPPAB-QYBDOPJKSA-N
• XLogP: 3.97
• TPSA: 120.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 175681690) is 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-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-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is C[C@H]1CN(CC(=O)N2CC(O)C2)CCN1c1cc(F)c2nc3c(c(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c2c1)CC[C@@H]3O.

What is the InChIKey of 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is CYOWFODBBUPPAB-QYBDOPJKSA-N. The full InChI is InChI=1S/C33H33F2N7O3S/c1-18-14-40(17-28(45)41-15-22(43)16-41)9-10-42(18)21-11-24-30(25(35)12-21)37-31-23(7-8-26(31)44)32(24)39(2)33-38-29(27(13-36)46-33)19-3-5-20(34)6-4-19/h3-6,11-12,18,22,26,43-44H,7-10,14-17H2,1-2H3/t18-,26-/m0/s1.

What are the key properties of 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 645.74 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-5-fluoro-3-hydroxy-7-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 175681690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).