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

C34H33F2N7O2S — CID 175681719

IUPAC2-[[(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
SMILESCN1CC[C@H](C(=O)N2CC3(C2)CN(c2cc(F)c4nc5c(c(N(C)c6nc(-c7ccc(F)cc7)c(C#N)s6)c4c2)CC[C@@H]5O)C3)C1
InChIInChI=1S/C34H33F2N7O2S/c1-40-10-9-20(14-40)32(45)43-17-34(18-43)15-42(16-34)22-11-24-29(25(36)12-22)38-30-23(7-8-26(30)44)31(24)41(2)33-39-28(27(13-37)46-33)19-3-5-21(35)6-4-19/h3-6,11-12,20,26,44H,7-10,14-18H2,1-2H3/t20-,26-/m0/s1
InChIKeyQWTCEEKDNBGEEE-FNZWTVRRSA-N
MW641.75 g/mol
LogP4.86
Rot. Bonds5

About 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

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 (PubChem CID 175681719) has the molecular formula C34H33F2N7O2S and a molecular weight of 641.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID175681719
Molecular FormulaC34H33F2N7O2S
Molecular Weight641.75 g/mol
Exact Mass641.24
IUPAC Name2-[[(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
SMILESCN1CC[C@H](C(=O)N2CC3(C2)CN(c2cc(F)c4nc5c(c(N(C)c6nc(-c7ccc(F)cc7)c(C#N)s6)c4c2)CC[C@@H]5O)C3)C1
InChIInChI=1S/C34H33F2N7O2S/c1-40-10-9-20(14-40)32(45)43-17-34(18-43)15-42(16-34)22-11-24-29(25(36)12-22)38-30-23(7-8-26(30)44)31(24)41(2)33-39-28(27(13-37)46-33)19-3-5-21(35)6-4-19/h3-6,11-12,20,26,44H,7-10,14-18H2,1-2H3/t20-,26-/m0/s1
InChIKeyQWTCEEKDNBGEEE-FNZWTVRRSA-N
XLogP4.86
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.75
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC[C@H](C(=O)N2CC3(C2)CN(c2cc(F)c4nc5c(c(N(C)c6nc(-c7ccc(F)cc7)c(C#N)s6)c4c2)CC[C@@H]5O)C3)C1.
What is the InChIKey of 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?
The InChIKey is QWTCEEKDNBGEEE-FNZWTVRRSA-N. The full InChI is InChI=1S/C34H33F2N7O2S/c1-40-10-9-20(14-40)32(45)43-17-34(18-43)15-42(16-34)22-11-24-29(25(36)12-22)38-30-23(7-8-26(30)44)31(24)41(2)33-39-28(27(13-37)46-33)19-3-5-21(35)6-4-19/h3-6,11-12,20,26,44H,7-10,14-18H2,1-2H3/t20-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 641.75 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175681719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).