ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide

C115H101F10N25O12 — CID 162016974

IUPACethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide
SMILESCCOC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nc1C(F)(F)F.CCOC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1.CC[C@@](C)(O)c1cn(Cc2ccc3c(-c4ccc(F)cn4)cc(C(N)=O)nc3c2)nn1.CC[C@@](C)(O)c1cn(Cc2ccc3c(-c4ccccc4C)cc(C(N)=O)nc3c2)nn1.CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)nc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C24H18F4N4O3.C24H25N5O2.C23H19FN4O3.C22H18F4N6O2.C22H21FN6O2/c1-2-35-23(34)18-12-32(31-21(18)24(26,27)28)11-13-3-8-16-17(14-4-6-15(25)7-5-14)10-20(22(29)33)30-19(16)9-13;1-4-24(3,31)22-14-29(28-27-22)13-16-9-10-18-19(17-8-6-5-7-15(17)2)12-21(23(25)30)26-20(18)11-16;1-2-31-23(30)16-11-26-28(13-16)12-14-3-8-18-19(15-4-6-17(24)7-5-15)10-21(22(25)29)27-20(18)9-14;1-2-21(34,22(24,25)26)18-11-32(31-30-18)10-12-3-5-14-15(13-4-6-19(23)28-9-13)8-17(20(27)33)29-16(14)7-12;1-3-22(2,31)20-12-29(28-27-20)11-13-4-6-15-16(17-7-5-14(23)10-25-17)9-19(21(24)30)26-18(15)8-13/h3-10,12H,2,11H2,1H3,(H2,29,33);5-12,14,31H,4,13H2,1-3H3,(H2,25,30);3-11,13H,2,12H2,1H3,(H2,25,29);3-9,11,34H,2,10H2,1H3,(H2,27,33);4-10,12,31H,3,11H2,1-2H3,(H2,24,30)/t;24-;;21-;22-/m.1.11/s1
InChIKeyYUFTUMNRUGUUKF-QVBLHCMYSA-N
MW2215.22 g/mol
LogP17.83
Rot. Bonds30

About ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide

ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide (PubChem CID 162016974) has the molecular formula C115H101F10N25O12 and a molecular weight of 2215.22 g/mol. Its IUPAC name is ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide.

Molecular Properties

Compound Nameethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide
PubChem CID162016974
Molecular FormulaC115H101F10N25O12
Molecular Weight2215.22 g/mol
Exact Mass2213.79
IUPAC Nameethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide
SMILESCCOC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nc1C(F)(F)F.CCOC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1.CC[C@@](C)(O)c1cn(Cc2ccc3c(-c4ccc(F)cn4)cc(C(N)=O)nc3c2)nn1.CC[C@@](C)(O)c1cn(Cc2ccc3c(-c4ccccc4C)cc(C(N)=O)nc3c2)nn1.CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)nc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C24H18F4N4O3.C24H25N5O2.C23H19FN4O3.C22H18F4N6O2.C22H21FN6O2/c1-2-35-23(34)18-12-32(31-21(18)24(26,27)28)11-13-3-8-16-17(14-4-6-15(25)7-5-14)10-20(22(29)33)30-19(16)9-13;1-4-24(3,31)22-14-29(28-27-22)13-16-9-10-18-19(17-8-6-5-7-15(17)2)12-21(23(25)30)26-20(18)11-16;1-2-31-23(30)16-11-26-28(13-16)12-14-3-8-18-19(15-4-6-17(24)7-5-15)10-21(22(25)29)27-20(18)9-14;1-2-21(34,22(24,25)26)18-11-32(31-30-18)10-12-3-5-14-15(13-4-6-19(23)28-9-13)8-17(20(27)33)29-16(14)7-12;1-3-22(2,31)20-12-29(28-27-20)11-13-4-6-15-16(17-7-5-14(23)10-25-17)9-19(21(24)30)26-18(15)8-13/h3-10,12H,2,11H2,1H3,(H2,29,33);5-12,14,31H,4,13H2,1-3H3,(H2,25,30);3-11,13H,2,12H2,1H3,(H2,25,29);3-9,11,34H,2,10H2,1H3,(H2,27,33);4-10,12,31H,3,11H2,1-2H3,(H2,24,30)/t;24-;;21-;22-/m.1.11/s1
InChIKeyYUFTUMNRUGUUKF-QVBLHCMYSA-N
XLogP17.83
TPSA546.74 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002215.22
LogP ≤ 517.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide with MolForge

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Related Compounds

7-[(3,3-Difluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;4-(1-methylpyrazol-4-yl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-2-carboxamide;4-(1-propan-2-ylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
CID 157085775
Ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate
CID 157155793
4-(2-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(2-fluoro-3-pyridinyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide
CID 157910289
7-[(4,4-difluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;7-[(4-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;7-[[3-(2-methylpropyl)morpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;4-(1-methylpyrazol-4-yl)-7-[[(2S,6S)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;4-(1-methylpyrazol-4-yl)-7-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-2-carboxamide
CID 158805480
8-Fluoro-4-(2-fluoro-4-methoxyphenyl)-7-[[3-(1,1,1-trifluoro-2-hydroxybutan-2-yl)pyrrol-1-yl]methyl]quinoline-2-carboxamide;8-fluoro-4-(3-fluoro-4-methoxyphenyl)-7-[[3-(1,1,1-trifluoro-2-hydroxybutan-2-yl)pyrrol-1-yl]methyl]quinoline-2-carboxamide;8-fluoro-7-[(4-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;8-fluoro-7-[(2-methoxy-3-pyridinyl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;8-fluoro-4-(1-methylpyrazol-4-yl)-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide
CID 159882875
7-[[4-[Cyclopentyl(hydroxy)methyl]pyrazol-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
CID 160136486
4-(4-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[cyclopentyl(hydroxy)methyl]pyrazol-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
CID 160856442
7-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;7-[[2-(methoxymethyl)morpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;7-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;7-[[3-(2-methylpropyl)morpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;4-(1-methylpyrazol-4-yl)-7-[[(2S,6S)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
CID 161082959
7-[(4-Bromoimidazol-1-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[4-[cyclopentyl(hydroxy)methyl]pyrazol-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(imidazol-1-ylmethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-propan-2-ylimidazol-1-yl)methyl]quinoline-2-carboxamide;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate
CID 159061824
8-fluoro-7-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;8-fluoro-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;methanol;methyl 8-fluoro-7-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxylate;methyl 8-fluoro-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxylate
CID 159502530
1-[[2-Carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazole-4-carboxylic acid;7-[(2-chloroimidazol-1-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-methylimidazol-1-yl)methyl]quinoline-2-carboxamide;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate
CID 160295897
5-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-cyclopentyl-1,4-dihydroisoquinolin-3-one;5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-fluoroisoquinolin-3-yl]-N-methylpyridine-2-carboxamide;1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)isoquinolin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[2-(1-methylpyrazol-4-yl)quinolin-5-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(1-methylpyrazol-4-yl)quinolin-5-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 163646282

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide?
The IUPAC name of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide (CID 162016974) is ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide.
What is the SMILES notation for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide?
The canonical SMILES for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide is CCOC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nc1C(F)(F)F.CCOC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1.CC[C@@](C)(O)c1cn(Cc2ccc3c(-c4ccc(F)cn4)cc(C(N)=O)nc3c2)nn1.CC[C@@](C)(O)c1cn(Cc2ccc3c(-c4ccccc4C)cc(C(N)=O)nc3c2)nn1.CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)nc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide?
The InChIKey is YUFTUMNRUGUUKF-QVBLHCMYSA-N. The full InChI is InChI=1S/C24H18F4N4O3.C24H25N5O2.C23H19FN4O3.C22H18F4N6O2.C22H21FN6O2/c1-2-35-23(34)18-12-32(31-21(18)24(26,27)28)11-13-3-8-16-17(14-4-6-15(25)7-5-14)10-20(22(29)33)30-19(16)9-13;1-4-24(3,31)22-14-29(28-27-22)13-16-9-10-18-19(17-8-6-5-7-15(17)2)12-21(23(25)30)26-20(18)11-16;1-2-31-23(30)16-11-26-28(13-16)12-14-3-8-18-19(15-4-6-17(24)7-5-15)10-21(22(25)29)27-20(18)9-14;1-2-21(34,22(24,25)26)18-11-32(31-30-18)10-12-3-5-14-15(13-4-6-19(23)28-9-13)8-17(20(27)33)29-16(14)7-12;1-3-22(2,31)20-12-29(28-27-20)11-13-4-6-15-16(17-7-5-14(23)10-25-17)9-19(21(24)30)26-18(15)8-13/h3-10,12H,2,11H2,1H3,(H2,29,33);5-12,14,31H,4,13H2,1-3H3,(H2,25,30);3-11,13H,2,12H2,1H3,(H2,25,29);3-9,11,34H,2,10H2,1H3,(H2,27,33);4-10,12,31H,3,11H2,1-2H3,(H2,24,30)/t;24-;;21-;22-/m.1.11/s1.
What are the key properties of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide?
ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide has a molecular weight of 2215.22 g/mol, XLogP of 17.83, 30 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide is sourced from PubChem (CID 162016974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).