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

C33H30F4N6O3S — CID 176630593

IUPAC4-(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
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(C(F)(F)F)cc(N4CC5(CN(C(=O)C(C)(C)O)C5)C4)cc13)C(O)CC2
InChIInChI=1S/C33H30F4N6O3S/c1-31(2,46)29(45)43-15-32(16-43)13-42(14-32)19-10-21-26(22(11-19)33(35,36)37)39-27-20(8-9-23(27)44)28(21)41(3)30-40-25(24(12-38)47-30)17-4-6-18(34)7-5-17/h4-7,10-11,23,44,46H,8-9,13-16H2,1-3H3
InChIKeyDAEOZJZUJBFEOV-UHFFFAOYSA-N
MW666.70 g/mol
LogP5.55
Rot. Bonds5

About 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

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 (PubChem CID 176630593) has the molecular formula C33H30F4N6O3S and a molecular weight of 666.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176630593
Molecular FormulaC33H30F4N6O3S
Molecular Weight666.70 g/mol
Exact Mass666.20
IUPAC Name4-(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
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(C(F)(F)F)cc(N4CC5(CN(C(=O)C(C)(C)O)C5)C4)cc13)C(O)CC2
InChIInChI=1S/C33H30F4N6O3S/c1-31(2,46)29(45)43-15-32(16-43)13-42(14-32)19-10-21-26(22(11-19)33(35,36)37)39-27-20(8-9-23(27)44)28(21)41(3)30-40-25(24(12-38)47-30)17-4-6-18(34)7-5-17/h4-7,10-11,23,44,46H,8-9,13-16H2,1-3H3
InChIKeyDAEOZJZUJBFEOV-UHFFFAOYSA-N
XLogP5.55
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(C(F)(F)F)cc(N4CC5(CN(C(=O)C(C)(C)O)C5)C4)cc13)C(O)CC2.
What is the InChIKey of 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?
The InChIKey is DAEOZJZUJBFEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N6O3S/c1-31(2,46)29(45)43-15-32(16-43)13-42(14-32)19-10-21-26(22(11-19)33(35,36)37)39-27-20(8-9-23(27)44)28(21)41(3)30-40-25(24(12-38)47-30)17-4-6-18(34)7-5-17/h4-7,10-11,23,44,46H,8-9,13-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 666.70 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176630593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).