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

C31H27F5N6O2S — CID 176630638

IUPAC2-[[(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
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C[C@H](O)C(F)(F)F)C5)C4)cc13)[C@@H](O)CC2
InChIInChI=1S/C31H27F5N6O2S/c1-40(29-39-25(23(10-37)45-29)16-2-4-17(32)5-3-16)28-19-6-7-22(43)27(19)38-26-20(28)8-18(9-21(26)33)42-14-30(15-42)12-41(13-30)11-24(44)31(34,35)36/h2-5,8-9,22,24,43-44H,6-7,11-15H2,1H3/t22-,24-/m0/s1
InChIKeyJIWZBWWXWJXZEW-UPVQGACJSA-N
MW642.65 g/mol
LogP5.30
Rot. Bonds6

About 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

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 (PubChem CID 176630638) has the molecular formula C31H27F5N6O2S and a molecular weight of 642.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID176630638
Molecular FormulaC31H27F5N6O2S
Molecular Weight642.65 g/mol
Exact Mass642.18
IUPAC Name2-[[(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
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C[C@H](O)C(F)(F)F)C5)C4)cc13)[C@@H](O)CC2
InChIInChI=1S/C31H27F5N6O2S/c1-40(29-39-25(23(10-37)45-29)16-2-4-17(32)5-3-16)28-19-6-7-22(43)27(19)38-26-20(28)8-18(9-21(26)33)42-14-30(15-42)12-41(13-30)11-24(44)31(34,35)36/h2-5,8-9,22,24,43-44H,6-7,11-15H2,1H3/t22-,24-/m0/s1
InChIKeyJIWZBWWXWJXZEW-UPVQGACJSA-N
XLogP5.30
TPSA99.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C[C@H](O)C(F)(F)F)C5)C4)cc13)[C@@H](O)CC2.
What is the InChIKey of 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?
The InChIKey is JIWZBWWXWJXZEW-UPVQGACJSA-N. The full InChI is InChI=1S/C31H27F5N6O2S/c1-40(29-39-25(23(10-37)45-29)16-2-4-17(32)5-3-16)28-19-6-7-22(43)27(19)38-26-20(28)8-18(9-21(26)33)42-14-30(15-42)12-41(13-30)11-24(44)31(34,35)36/h2-5,8-9,22,24,43-44H,6-7,11-15H2,1H3/t22-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 642.65 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176630638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).