methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate

C28H26F2N6O3S — CID 175176825

IUPACmethyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(=O)OC)nc2c(F)cc(N3CCN[C@H](CO)C3)cc12
InChIInChI=1S/C28H26F2N6O3S/c1-3-36(28-34-25(24(13-31)40-28)16-4-6-17(29)7-5-16)23-12-22(27(38)39-2)33-26-20(23)10-19(11-21(26)30)35-9-8-32-18(14-35)15-37/h4-7,10-12,18,32,37H,3,8-9,14-15H2,1-2H3/t18-/m0/s1
InChIKeyWZCVXWPTFPVFEI-SFHVURJKSA-N
MW564.62 g/mol
LogP4.22
Rot. Bonds7

About methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate

methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate (PubChem CID 175176825) has the molecular formula C28H26F2N6O3S and a molecular weight of 564.62 g/mol. Its IUPAC name is methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate
PubChem CID175176825
Molecular FormulaC28H26F2N6O3S
Molecular Weight564.62 g/mol
Exact Mass564.18
IUPAC Namemethyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(=O)OC)nc2c(F)cc(N3CCN[C@H](CO)C3)cc12
InChIInChI=1S/C28H26F2N6O3S/c1-3-36(28-34-25(24(13-31)40-28)16-4-6-17(29)7-5-16)23-12-22(27(38)39-2)33-26-20(23)10-19(11-21(26)30)35-9-8-32-18(14-35)15-37/h4-7,10-12,18,32,37H,3,8-9,14-15H2,1-2H3/t18-/m0/s1
InChIKeyWZCVXWPTFPVFEI-SFHVURJKSA-N
XLogP4.22
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate with MolForge

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Related Compounds

2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 155683936
2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352744
methyl 2-[[1-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-2-propan-2-ylquinolin-6-yl]azetidin-3-yl]sulfamoyl]acetate
CID 175423602
2-[ethyl-[8-fluoro-6-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352755
2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352746
2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175906718
2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175049288
2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681667
2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352769
2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181772
tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate
CID 176630604
4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride
CID 175196889

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate?
The IUPAC name of methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate (CID 175176825) is methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate?
The canonical SMILES for methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(=O)OC)nc2c(F)cc(N3CCN[C@H](CO)C3)cc12.
What is the InChIKey of methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate?
The InChIKey is WZCVXWPTFPVFEI-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26F2N6O3S/c1-3-36(28-34-25(24(13-31)40-28)16-4-6-17(29)7-5-16)23-12-22(27(38)39-2)33-26-20(23)10-19(11-21(26)30)35-9-8-32-18(14-35)15-37/h4-7,10-12,18,32,37H,3,8-9,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate?
methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate has a molecular weight of 564.62 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate is sourced from PubChem (CID 175176825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).