2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C33H33F2N7O3S — CID 176630781

IUPAC2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCC(C(=O)N1CC(O)C1)N1CCN(c2cc(F)c3nc4c(c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c3c2)CCC4O)CC1
InChIInChI=1S/C33H33F2N7O3S/c1-18(32(45)42-16-22(43)17-42)40-9-11-41(12-10-40)21-13-24-29(25(35)14-21)37-30-23(7-8-26(30)44)31(24)39(2)33-38-28(27(15-36)46-33)19-3-5-20(34)6-4-19/h3-6,13-14,18,22,26,43-44H,7-12,16-17H2,1-2H3
InChIKeyLGVUAGCNLFLBIV-UHFFFAOYSA-N
MW645.74 g/mol
LogP3.97
Rot. Bonds6

About 2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 176630781) has the molecular formula C33H33F2N7O3S and a molecular weight of 645.74 g/mol. Its IUPAC name is 2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID176630781
Molecular FormulaC33H33F2N7O3S
Molecular Weight645.74 g/mol
Exact Mass645.23
IUPAC Name2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCC(C(=O)N1CC(O)C1)N1CCN(c2cc(F)c3nc4c(c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c3c2)CCC4O)CC1
InChIInChI=1S/C33H33F2N7O3S/c1-18(32(45)42-16-22(43)17-42)40-9-11-41(12-10-40)21-13-24-29(25(35)14-21)37-30-23(7-8-26(30)44)31(24)39(2)33-38-28(27(15-36)46-33)19-3-5-20(34)6-4-19/h3-6,13-14,18,22,26,43-44H,7-12,16-17H2,1-2H3
InChIKeyLGVUAGCNLFLBIV-UHFFFAOYSA-N
XLogP3.97
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.74
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-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-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 176630781) is 2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-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-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CC(C(=O)N1CC(O)C1)N1CCN(c2cc(F)c3nc4c(c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c3c2)CCC4O)CC1.
What is the InChIKey of 2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is LGVUAGCNLFLBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O3S/c1-18(32(45)42-16-22(43)17-42)40-9-11-41(12-10-40)21-13-24-29(25(35)14-21)37-30-23(7-8-26(30)44)31(24)39(2)33-38-28(27(15-36)46-33)19-3-5-20(34)6-4-19/h3-6,13-14,18,22,26,43-44H,7-12,16-17H2,1-2H3.
What are the key properties of 2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 645.74 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 176630781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).