2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C32H27F2N7O3S — CID 170181763

IUPAC2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[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(N4CC5(CN(C(=O)[C@H]6CCOC6)C5)C4)cc13)C(=O)NC2
InChIInChI=1S/C32H27F2N7O3S/c1-39(31-38-25(24(10-35)45-31)17-2-4-19(33)5-3-17)28-21-8-20(9-23(34)26(21)37-27-22(28)11-36-29(27)42)40-13-32(14-40)15-41(16-32)30(43)18-6-7-44-12-18/h2-5,8-9,18H,6-7,11-16H2,1H3,(H,36,42)/t18-/m0/s1
InChIKeyKCOZSBVVEVVPLI-SFHVURJKSA-N
MW627.68 g/mol
LogP4.20
Rot. Bonds5

About 2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 170181763) has the molecular formula C32H27F2N7O3S and a molecular weight of 627.68 g/mol. Its IUPAC name is 2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID170181763
Molecular FormulaC32H27F2N7O3S
Molecular Weight627.68 g/mol
Exact Mass627.19
IUPAC Name2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[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(N4CC5(CN(C(=O)[C@H]6CCOC6)C5)C4)cc13)C(=O)NC2
InChIInChI=1S/C32H27F2N7O3S/c1-39(31-38-25(24(10-35)45-31)17-2-4-19(33)5-3-17)28-21-8-20(9-23(34)26(21)37-27-22(28)11-36-29(27)42)40-13-32(14-40)15-41(16-32)30(43)18-6-7-44-12-18/h2-5,8-9,18H,6-7,11-16H2,1H3,(H,36,42)/t18-/m0/s1
InChIKeyKCOZSBVVEVVPLI-SFHVURJKSA-N
XLogP4.20
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.68
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-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-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 170181763) is 2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[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(N4CC5(CN(C(=O)[C@H]6CCOC6)C5)C4)cc13)C(=O)NC2.
What is the InChIKey of 2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is KCOZSBVVEVVPLI-SFHVURJKSA-N. The full InChI is InChI=1S/C32H27F2N7O3S/c1-39(31-38-25(24(10-35)45-31)17-2-4-19(33)5-3-17)28-21-8-20(9-23(34)26(21)37-27-22(28)11-36-29(27)42)40-13-32(14-40)15-41(16-32)30(43)18-6-7-44-12-18/h2-5,8-9,18H,6-7,11-16H2,1H3,(H,36,42)/t18-/m0/s1.
What are the key properties of 2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 627.68 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-3-oxo-7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 170181763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).