2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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

C33H30F2N6O3S — CID 175681703

IUPAC2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C(=O)[C@@H]6CCOC6)C5)C4)cc13)[C@H](O)CC2
InChIInChI=1S/C33H30F2N6O3S/c1-39(32-38-27(26(12-36)45-32)18-2-4-20(34)5-3-18)30-22-6-7-25(42)29(22)37-28-23(30)10-21(11-24(28)35)40-14-33(15-40)16-41(17-33)31(43)19-8-9-44-13-19/h2-5,10-11,19,25,42H,6-9,13-17H2,1H3/t19-,25-/m1/s1
InChIKeyQGGZAZBRLOXGQK-KBMIEXCESA-N
MW628.71 g/mol
LogP4.94
Rot. Bonds5

About 2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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 175681703) has the molecular formula C33H30F2N6O3S and a molecular weight of 628.71 g/mol. Its IUPAC name is 2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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 CID175681703
Molecular FormulaC33H30F2N6O3S
Molecular Weight628.71 g/mol
Exact Mass628.21
IUPAC Name2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C(=O)[C@@H]6CCOC6)C5)C4)cc13)[C@H](O)CC2
InChIInChI=1S/C33H30F2N6O3S/c1-39(32-38-27(26(12-36)45-32)18-2-4-20(34)5-3-18)30-22-6-7-25(42)29(22)37-28-23(30)10-21(11-24(28)35)40-14-33(15-40)16-41(17-33)31(43)19-8-9-44-13-19/h2-5,10-11,19,25,42H,6-9,13-17H2,1H3/t19-,25-/m1/s1
InChIKeyQGGZAZBRLOXGQK-KBMIEXCESA-N
XLogP4.94
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.71
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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 175681703) is 2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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 CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C(=O)[C@@H]6CCOC6)C5)C4)cc13)[C@H](O)CC2.
What is the InChIKey of 2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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 QGGZAZBRLOXGQK-KBMIEXCESA-N. The full InChI is InChI=1S/C33H30F2N6O3S/c1-39(32-38-27(26(12-36)45-32)18-2-4-20(34)5-3-18)30-22-6-7-25(42)29(22)37-28-23(30)10-21(11-24(28)35)40-14-33(15-40)16-41(17-33)31(43)19-8-9-44-13-19/h2-5,10-11,19,25,42H,6-9,13-17H2,1H3/t19-,25-/m1/s1.
What are the key properties of 2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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 628.71 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-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 175681703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).