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

C31H30F2N8O2S — CID 170181733

IUPAC2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)CNC2
InChIInChI=1S/C31H30F2N8O2S/c1-38(31-37-28(26(12-34)44-31)18-2-4-19(32)5-3-18)30-22-10-20(11-24(33)29(22)36-25-14-35-13-23(25)30)40-8-6-39(7-9-40)17-27(43)41-15-21(42)16-41/h2-5,10-11,21,35,42H,6-9,13-17H2,1H3
InChIKeyXLNCVEUMXLKTNK-UHFFFAOYSA-N
MW616.70 g/mol
LogP3.20
Rot. Bonds6

About 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-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]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 170181733) has the molecular formula C31H30F2N8O2S and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID170181733
Molecular FormulaC31H30F2N8O2S
Molecular Weight616.70 g/mol
Exact Mass616.22
IUPAC Name2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)CNC2
InChIInChI=1S/C31H30F2N8O2S/c1-38(31-37-28(26(12-34)44-31)18-2-4-19(32)5-3-18)30-22-10-20(11-24(33)29(22)36-25-14-35-13-23(25)30)40-8-6-39(7-9-40)17-27(43)41-15-21(42)16-41/h2-5,10-11,21,35,42H,6-9,13-17H2,1H3
InChIKeyXLNCVEUMXLKTNK-UHFFFAOYSA-N
XLogP3.20
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.70
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Related Compounds

2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181772
2-[[5-fluoro-7-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681650
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
2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352769
2-[[5-fluoro-7-[6-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681656
2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267741
2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 176630781
2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 139423647
4-(4-fluorophenyl)-2-[[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 155378158
2-[[5-fluoro-3-hydroxy-7-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170182263
2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 158159138
2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181717

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-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]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 170181733) is 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-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]-2,3-dihydro-1H-pyrrolo[3,4-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]-2,3-dihydro-1H-pyrrolo[3,4-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)CNC2.
What is the InChIKey of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is XLNCVEUMXLKTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N8O2S/c1-38(31-37-28(26(12-34)44-31)18-2-4-19(32)5-3-18)30-22-10-20(11-24(33)29(22)36-25-14-35-13-23(25)30)40-8-6-39(7-9-40)17-27(43)41-15-21(42)16-41/h2-5,10-11,21,35,42H,6-9,13-17H2,1H3.
What are the key properties of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-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]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 616.70 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 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]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 170181733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).