2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C32H29F2N7O3S — CID 170181839

About 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 170181839) has the molecular formula C32H29F2N7O3S and a molecular weight of 629.69 g/mol. Its IUPAC name is 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 170181839
• Molecular Formula: C32H29F2N7O3S
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.20
• IUPAC Name: 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[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(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)C(=O)CC2
• InChI: InChI=1S/C32H29F2N7O3S/c1-38(32-37-28(26(14-35)45-32)18-2-4-19(33)5-3-18)31-22-6-7-25(43)30(22)36-29-23(31)12-20(13-24(29)34)40-10-8-39(9-11-40)17-27(44)41-15-21(42)16-41/h2-5,12-13,21,42H,6-11,15-17H2,1H3
• InChIKey: RYSANFVXQVLOAR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 116.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 170181839) is 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[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(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)C(=O)CC2.

What is the InChIKey of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is RYSANFVXQVLOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N7O3S/c1-38(32-37-28(26(14-35)45-32)18-2-4-19(33)5-3-18)31-22-6-7-25(43)30(22)36-29-23(31)12-20(13-24(29)34)40-10-8-39(9-11-40)17-27(44)41-15-21(42)16-41/h2-5,12-13,21,42H,6-11,15-17H2,1H3.

What are the key properties of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 629.69 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 170181839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).