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

C32H32F2N6O3S — CID 170182263

IUPAC2-[[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
SMILESCOC(C)(C)C(=O)N1CCN(c2cc(F)c3nc4c(c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c3c2)CCC4O)CC1
InChIInChI=1S/C32H32F2N6O3S/c1-32(2,43-4)30(42)40-13-11-39(12-14-40)20-15-22-27(23(34)16-20)36-28-21(9-10-24(28)41)29(22)38(3)31-37-26(25(17-35)44-31)18-5-7-19(33)8-6-18/h5-8,15-16,24,41H,9-14H2,1-4H3
InChIKeyGOQYFPRLULRFSU-UHFFFAOYSA-N
MW618.71 g/mol
LogP5.33
Rot. Bonds6

About 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

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 (PubChem CID 170182263) has the molecular formula C32H32F2N6O3S and a molecular weight of 618.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID170182263
Molecular FormulaC32H32F2N6O3S
Molecular Weight618.71 g/mol
Exact Mass618.22
IUPAC Name2-[[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
SMILESCOC(C)(C)C(=O)N1CCN(c2cc(F)c3nc4c(c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c3c2)CCC4O)CC1
InChIInChI=1S/C32H32F2N6O3S/c1-32(2,43-4)30(42)40-13-11-39(12-14-40)20-15-22-27(23(34)16-20)36-28-21(9-10-24(28)41)29(22)38(3)31-37-26(25(17-35)44-31)18-5-7-19(33)8-6-18/h5-8,15-16,24,41H,9-14H2,1-4H3
InChIKeyGOQYFPRLULRFSU-UHFFFAOYSA-N
XLogP5.33
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[(3S)-5-fluoro-3-hydroxy-7-[2-[(3S)-1-methylpyrrolidine-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681719
2-[[5-fluoro-3-hydroxy-7-[2-(oxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681705
2-[[5-fluoro-3-hydroxy-7-[2-[(2R)-oxolane-2-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 176630719
4-(4-fluorophenyl)-2-[[3-hydroxy-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-5-(trifluoromethyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 176630593
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-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681703
2-[[(3S)-5-fluoro-3-hydroxy-7-[6-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 176630638
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
tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate
CID 176630604
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
tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176630578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C)(C)C(=O)N1CCN(c2cc(F)c3nc4c(c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c3c2)CCC4O)CC1.
What is the InChIKey of 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?
The InChIKey is GOQYFPRLULRFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O3S/c1-32(2,43-4)30(42)40-13-11-39(12-14-40)20-15-22-27(23(34)16-20)36-28-21(9-10-24(28)41)29(22)38(3)31-37-26(25(17-35)44-31)18-5-7-19(33)8-6-18/h5-8,15-16,24,41H,9-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 618.71 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170182263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).