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

C31H29FN8O3S — CID 170182222

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

4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 170182222) has the molecular formula C31H29FN8O3S and a molecular weight of 612.69 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 170182222
• Molecular Formula: C31H29FN8O3S
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.21
• IUPAC Name: 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile
• SMILES: CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)C(=O)NC2
• InChI: InChI=1S/C31H29FN8O3S/c1-37(31-36-27(25(13-33)44-31)18-2-4-19(32)5-3-18)29-22-12-20(6-7-24(22)35-28-23(29)14-34-30(28)43)39-10-8-38(9-11-39)17-26(42)40-15-21(41)16-40/h2-7,12,21,41H,8-11,14-17H2,1H3,(H,34,43)
• InChIKey: NXNSFZKBMZJSDN-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 128.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile (CID 170182222) is 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

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

The canonical SMILES for 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)C(=O)NC2.

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

The InChIKey is NXNSFZKBMZJSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O3S/c1-37(31-36-27(25(13-33)44-31)18-2-4-19(32)5-3-18)29-22-12-20(6-7-24(22)35-28-23(29)14-34-30(28)43)39-10-8-38(9-11-39)17-26(42)40-15-21(41)16-40/h2-7,12,21,41H,8-11,14-17H2,1H3,(H,34,43).

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

4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 612.69 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 170182222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).