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

C32H34FN7O3S — CID 155378158

IUPAC4-(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
SMILESCC(C)N1CCN(c2ccc3c(=O)n(CC(=O)N4CC(O)C4)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)CC1
InChIInChI=1S/C32H34FN7O3S/c1-20(2)37-10-12-38(13-11-37)23-8-9-25-26(14-23)27(18-40(31(25)43)19-29(42)39-16-24(41)17-39)36(3)32-35-30(28(15-34)44-32)21-4-6-22(33)7-5-21/h4-9,14,18,20,24,41H,10-13,16-17,19H2,1-3H3
InChIKeyVKLVBVMGAMWCND-UHFFFAOYSA-N
MW615.74 g/mol
LogP3.64
Rot. Bonds7

About 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

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 (PubChem CID 155378158) has the molecular formula C32H34FN7O3S and a molecular weight of 615.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID155378158
Molecular FormulaC32H34FN7O3S
Molecular Weight615.74 g/mol
Exact Mass615.24
IUPAC Name4-(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
SMILESCC(C)N1CCN(c2ccc3c(=O)n(CC(=O)N4CC(O)C4)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)CC1
InChIInChI=1S/C32H34FN7O3S/c1-20(2)37-10-12-38(13-11-37)23-8-9-25-26(14-23)27(18-40(31(25)43)19-29(42)39-16-24(41)17-39)36(3)32-35-30(28(15-34)44-32)21-4-6-22(33)7-5-21/h4-9,14,18,20,24,41H,10-13,16-17,19H2,1-3H3
InChIKeyVKLVBVMGAMWCND-UHFFFAOYSA-N
XLogP3.64
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 155378144
ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate
CID 155378113
ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate
CID 155378132
4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride
CID 175196889
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-[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
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-[[2-cyclopropyl-6-[1-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-oxoethyl]piperidin-4-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 155367331
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-[[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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCN(c2ccc3c(=O)n(CC(=O)N4CC(O)C4)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)CC1.
What is the InChIKey of 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?
The InChIKey is VKLVBVMGAMWCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O3S/c1-20(2)37-10-12-38(13-11-37)23-8-9-25-26(14-23)27(18-40(31(25)43)19-29(42)39-16-24(41)17-39)36(3)32-35-30(28(15-34)44-32)21-4-6-22(33)7-5-21/h4-9,14,18,20,24,41H,10-13,16-17,19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 615.74 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155378158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).