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

C30H30F2N6O4S2 — CID 175423602

IUPACmethyl 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
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(C)C)nc2c(F)cc(N3CC(NS(=O)(=O)CC(=O)OC)C3)cc12
InChIInChI=1S/C30H30F2N6O4S2/c1-5-38(30-35-28(26(13-33)43-30)18-6-8-19(31)9-7-18)25-12-24(17(2)3)34-29-22(25)10-21(11-23(29)32)37-14-20(15-37)36-44(40,41)16-27(39)42-4/h6-12,17,20,36H,5,14-16H2,1-4H3
InChIKeyOGIPJVCYMCWSCX-UHFFFAOYSA-N
MW640.74 g/mol
LogP5.07
Rot. Bonds10

About 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

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 (PubChem CID 175423602) has the molecular formula C30H30F2N6O4S2 and a molecular weight of 640.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID175423602
Molecular FormulaC30H30F2N6O4S2
Molecular Weight640.74 g/mol
Exact Mass640.17
IUPAC Namemethyl 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
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(C)C)nc2c(F)cc(N3CC(NS(=O)(=O)CC(=O)OC)C3)cc12
InChIInChI=1S/C30H30F2N6O4S2/c1-5-38(30-35-28(26(13-33)43-30)18-6-8-19(31)9-7-18)25-12-24(17(2)3)34-29-22(25)10-21(11-23(29)32)37-14-20(15-37)36-44(40,41)16-27(39)42-4/h6-12,17,20,36H,5,14-16H2,1-4H3
InChIKeyOGIPJVCYMCWSCX-UHFFFAOYSA-N
XLogP5.07
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[(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-[[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-[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
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
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
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-[[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
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-[[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
2-[[5-fluoro-7-[6-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681656

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(C)C)nc2c(F)cc(N3CC(NS(=O)(=O)CC(=O)OC)C3)cc12.
What is the InChIKey of 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?
The InChIKey is OGIPJVCYMCWSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O4S2/c1-5-38(30-35-28(26(13-33)43-30)18-6-8-19(31)9-7-18)25-12-24(17(2)3)34-29-22(25)10-21(11-23(29)32)37-14-20(15-37)36-44(40,41)16-27(39)42-4/h6-12,17,20,36H,5,14-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 640.74 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175423602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).