2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C32H28F2N6O3S — CID 176630619

IUPAC2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[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(N4CC5(CN(C(=O)C(C)(C)O)C5)C4)cc13)C(=O)CC2
InChIInChI=1S/C32H28F2N6O3S/c1-31(2,43)29(42)40-15-32(16-40)13-39(14-32)19-10-21-26(22(34)11-19)36-27-20(8-9-23(27)41)28(21)38(3)30-37-25(24(12-35)44-30)17-4-6-18(33)7-5-17/h4-7,10-11,43H,8-9,13-16H2,1-3H3
InChIKeyYQYZFZRFUBEAOS-UHFFFAOYSA-N
MW614.68 g/mol
LogP4.82
Rot. Bonds5

About 2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 176630619) has the molecular formula C32H28F2N6O3S and a molecular weight of 614.68 g/mol. Its IUPAC name is 2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID176630619
Molecular FormulaC32H28F2N6O3S
Molecular Weight614.68 g/mol
Exact Mass614.19
IUPAC Name2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[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(N4CC5(CN(C(=O)C(C)(C)O)C5)C4)cc13)C(=O)CC2
InChIInChI=1S/C32H28F2N6O3S/c1-31(2,43)29(42)40-15-32(16-40)13-39(14-32)19-10-21-26(22(34)11-19)36-27-20(8-9-23(27)41)28(21)38(3)30-37-25(24(12-35)44-30)17-4-6-18(33)7-5-17/h4-7,10-11,43H,8-9,13-16H2,1-3H3
InChIKeyYQYZFZRFUBEAOS-UHFFFAOYSA-N
XLogP4.82
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.68
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-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-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 176630619) is 2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-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-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-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-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-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(N4CC5(CN(C(=O)C(C)(C)O)C5)C4)cc13)C(=O)CC2.
What is the InChIKey of 2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is YQYZFZRFUBEAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O3S/c1-31(2,43)29(42)40-15-32(16-40)13-39(14-32)19-10-21-26(22(34)11-19)36-27-20(8-9-23(27)41)28(21)38(3)30-37-25(24(12-35)44-30)17-4-6-18(33)7-5-17/h4-7,10-11,43H,8-9,13-16H2,1-3H3.
What are the key properties of 2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 614.68 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 176630619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).