tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid

C107H123F10N13O27S5 — CID 159388727

IUPACtert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)O)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CSC[C@@H]3C(=O)O)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)O)CCC(F)(F)CC2)cc1.O=C(O)[C@H]1CSCN1
InChIInChI=1S/C29H33F2N5O7S.C24H25F2N5O5S.C18H21F2NO6S.C18H21F2NO4S.C14H16F2O3.C4H7NO2S/c1-27(2,3)43-26(39)36-21-9-10-23(33-20(21)15-32-36)34-24(37)22-16-44(40,41)17-35(22)25(38)28(11-13-29(30,31)14-12-28)18-5-7-19(42-4)8-6-18;1-36-16-4-2-15(3-5-16)23(8-10-24(25,26)11-9-23)22(33)31-14-37(34,35)13-19(31)21(32)29-20-7-6-17-18(28-20)12-27-30-17;1-27-13-4-2-12(3-5-13)17(6-8-18(19,20)9-7-17)16(24)21-11-28(25,26)10-14(21)15(22)23;1-25-13-4-2-12(3-5-13)17(6-8-18(19,20)9-7-17)16(24)21-11-26-10-14(21)15(22)23;1-19-11-4-2-10(3-5-11)13(12(17)18)6-8-14(15,16)9-7-13;6-4(7)3-1-8-2-5-3/h5-10,15,22H,11-14,16-17H2,1-4H3,(H,33,34,37);2-7,12,19H,8-11,13-14H2,1H3,(H,27,30)(H,28,29,32);2-5,14H,6-11H2,1H3,(H,22,23);2-5,14H,6-11H2,1H3,(H,22,23);2-5H,6-9H2,1H3,(H,17,18);3,5H,1-2H2,(H,6,7)/t22-;19-;2*14-;;3-/m1111.1/s1
InChIKeyLLVKAFHSLFDCMZ-KDTOURSUSA-N
MW2373.54 g/mol
LogP14.43
Rot. Bonds22

About tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid

tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 159388727) has the molecular formula C107H123F10N13O27S5 and a molecular weight of 2373.54 g/mol. Its IUPAC name is tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid
PubChem CID159388727
Molecular FormulaC107H123F10N13O27S5
Molecular Weight2373.54 g/mol
Exact Mass2371.71
IUPAC Nametert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)O)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CSC[C@@H]3C(=O)O)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)O)CCC(F)(F)CC2)cc1.O=C(O)[C@H]1CSCN1
InChIInChI=1S/C29H33F2N5O7S.C24H25F2N5O5S.C18H21F2NO6S.C18H21F2NO4S.C14H16F2O3.C4H7NO2S/c1-27(2,3)43-26(39)36-21-9-10-23(33-20(21)15-32-36)34-24(37)22-16-44(40,41)17-35(22)25(38)28(11-13-29(30,31)14-12-28)18-5-7-19(42-4)8-6-18;1-36-16-4-2-15(3-5-16)23(8-10-24(25,26)11-9-23)22(33)31-14-37(34,35)13-19(31)21(32)29-20-7-6-17-18(28-20)12-27-30-17;1-27-13-4-2-12(3-5-13)17(6-8-18(19,20)9-7-17)16(24)21-11-28(25,26)10-14(21)15(22)23;1-25-13-4-2-12(3-5-13)17(6-8-18(19,20)9-7-17)16(24)21-11-26-10-14(21)15(22)23;1-19-11-4-2-10(3-5-11)13(12(17)18)6-8-14(15,16)9-7-13;6-4(7)3-1-8-2-5-3/h5-10,15,22H,11-14,16-17H2,1-4H3,(H,33,34,37);2-7,12,19H,8-11,13-14H2,1H3,(H,27,30)(H,28,29,32);2-5,14H,6-11H2,1H3,(H,22,23);2-5,14H,6-11H2,1H3,(H,22,23);2-5H,6-9H2,1H3,(H,17,18);3,5H,1-2H2,(H,6,7)/t22-;19-;2*14-;;3-/m1111.1/s1
InChIKeyLLVKAFHSLFDCMZ-KDTOURSUSA-N
XLogP14.43
TPSA547.82 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002373.54
LogP ≤ 514.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Analyze tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

(4S)-3-[1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide
CID 146500384
tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504334
(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide
CID 146500293
(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethanesulfonic acid
CID 146500342
(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid
CID 146500462
5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
CID 146500467
tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 157145975
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-hydroxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-phenylmethoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(trideuteriomethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;4,4-difluoro-1-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylic acid;(2R,4R)-1-[4,4-difluoro-1-[4-(trideuteriomethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 158469541
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 158893129
tert-butyl 2-bromoacetate;tert-butyl 2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetate;tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetic acid;N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide;tert-butyl hexanoate;4,4-difluoro-N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide;propan-1-amine
CID 159054928
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 159152014
tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,3R)-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 159550225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid (CID 159388727) is tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid is COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)O)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CSC[C@@H]3C(=O)O)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)O)CCC(F)(F)CC2)cc1.O=C(O)[C@H]1CSCN1.
What is the InChIKey of tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LLVKAFHSLFDCMZ-KDTOURSUSA-N. The full InChI is InChI=1S/C29H33F2N5O7S.C24H25F2N5O5S.C18H21F2NO6S.C18H21F2NO4S.C14H16F2O3.C4H7NO2S/c1-27(2,3)43-26(39)36-21-9-10-23(33-20(21)15-32-36)34-24(37)22-16-44(40,41)17-35(22)25(38)28(11-13-29(30,31)14-12-28)18-5-7-19(42-4)8-6-18;1-36-16-4-2-15(3-5-16)23(8-10-24(25,26)11-9-23)22(33)31-14-37(34,35)13-19(31)21(32)29-20-7-6-17-18(28-20)12-27-30-17;1-27-13-4-2-12(3-5-13)17(6-8-18(19,20)9-7-17)16(24)21-11-28(25,26)10-14(21)15(22)23;1-25-13-4-2-12(3-5-13)17(6-8-18(19,20)9-7-17)16(24)21-11-26-10-14(21)15(22)23;1-19-11-4-2-10(3-5-11)13(12(17)18)6-8-14(15,16)9-7-13;6-4(7)3-1-8-2-5-3/h5-10,15,22H,11-14,16-17H2,1-4H3,(H,33,34,37);2-7,12,19H,8-11,13-14H2,1H3,(H,27,30)(H,28,29,32);2-5,14H,6-11H2,1H3,(H,22,23);2-5,14H,6-11H2,1H3,(H,22,23);2-5H,6-9H2,1H3,(H,17,18);3,5H,1-2H2,(H,6,7)/t22-;19-;2*14-;;3-/m1111.1/s1.
What are the key properties of tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid?
tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 2373.54 g/mol, XLogP of 14.43, 22 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid;(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid;(4S)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 159388727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).