2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide

C109H153F3N22O13S2 — CID 167652386

IUPAC2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnsc2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C41H58FN9O4.C35H46FN7O4S.C33H49FN6O5S/c1-6-50-34(13-17-43-50)39(53)46-38(29-9-7-27(2)8-10-29)36(52)26-31-12-11-30(25-33(31)42)28(3)37(41(55)49-23-21-48(5)22-24-49)45-40(54)35-14-18-44-51(35)32-15-19-47(4)20-16-32;1-5-43-29(12-13-37-43)34(46)40-32(24-8-6-22(2)7-9-24)30(44)19-26-11-10-25(18-28(26)36)23(3)31(39-33(45)27-20-38-48-21-27)35(47)42-16-14-41(4)15-17-42;1-6-40-28(14-15-35-40)32(42)36-31(24-10-8-22(3)9-11-24)29(41)21-26-13-12-25(20-27(26)34)23(4)30(37-46(44,45)7-2)33(43)39-18-16-38(5)17-19-39/h11-14,17-18,25,27-29,32,37-38H,6-10,15-16,19-24,26H2,1-5H3,(H,45,54)(H,46,53);10-13,18,20-24,31-32H,5-9,14-17,19H2,1-4H3,(H,39,45)(H,40,46);12-15,20,22-24,30-31,37H,6-11,16-19,21H2,1-5H3,(H,36,42)/t27?,28-,29?,37+,38-;22?,23-,24?,31+,32-;22?,23-,24?,30+,31-/m000/s1
InChIKeyQTNAHMNXHGKDNE-JBDBUIIZSA-N
MW2100.69 g/mol
LogP10.79
Rot. Bonds38

About 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide

2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide (PubChem CID 167652386) has the molecular formula C109H153F3N22O13S2 and a molecular weight of 2100.69 g/mol. Its IUPAC name is 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
PubChem CID167652386
Molecular FormulaC109H153F3N22O13S2
Molecular Weight2100.69 g/mol
Exact Mass2099.14
IUPAC Name2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnsc2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C41H58FN9O4.C35H46FN7O4S.C33H49FN6O5S/c1-6-50-34(13-17-43-50)39(53)46-38(29-9-7-27(2)8-10-29)36(52)26-31-12-11-30(25-33(31)42)28(3)37(41(55)49-23-21-48(5)22-24-49)45-40(54)35-14-18-44-51(35)32-15-19-47(4)20-16-32;1-5-43-29(12-13-37-43)34(46)40-32(24-8-6-22(2)7-9-24)30(44)19-26-11-10-25(18-28(26)36)23(3)31(39-33(45)27-20-38-48-21-27)35(47)42-16-14-41(4)15-17-42;1-6-40-28(14-15-35-40)32(42)36-31(24-10-8-22(3)9-11-24)29(41)21-26-13-12-25(20-27(26)34)23(4)30(37-46(44,45)7-2)33(43)39-18-16-38(5)17-19-39/h11-14,17-18,25,27-29,32,37-38H,6-10,15-16,19-24,26H2,1-5H3,(H,45,54)(H,46,53);10-13,18,20-24,31-32H,5-9,14-17,19H2,1-4H3,(H,39,45)(H,40,46);12-15,20,22-24,30-31,37H,6-11,16-19,21H2,1-5H3,(H,36,42)/t27?,28-,29?,37+,38-;22?,23-,24?,31+,32-;22?,23-,24?,30+,31-/m000/s1
InChIKeyQTNAHMNXHGKDNE-JBDBUIIZSA-N
XLogP10.79
TPSA400.94 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002100.69
LogP ≤ 510.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 157328967
N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 158420497
N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-5,5-difluoro-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 161894553
CID 162194200
CID 162194200
N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide
CID 167554438
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167608620
CID 167624441
CID 167624441
(Z)-3-amino-2-aminosulfanyl-N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167650869
CID 167658123
CID 167658123
N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
CID 167652387
4-[3-(difluoromethyl)-5-(3-fluoro-4-methylphenyl)pyrazol-1-yl]benzenesulfonamide;4-(4-methyl-5-phenylpyrazol-1-yl)benzenesulfonamide;N-methyl-4-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide;4-(3-methyl-5-piperidin-4-ylpyrazol-1-yl)benzenesulfonamide
CID 157458833
N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
CID 157869256

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide?
The IUPAC name of 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide (CID 167652386) is 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnsc2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide?
The InChIKey is QTNAHMNXHGKDNE-JBDBUIIZSA-N. The full InChI is InChI=1S/C41H58FN9O4.C35H46FN7O4S.C33H49FN6O5S/c1-6-50-34(13-17-43-50)39(53)46-38(29-9-7-27(2)8-10-29)36(52)26-31-12-11-30(25-33(31)42)28(3)37(41(55)49-23-21-48(5)22-24-49)45-40(54)35-14-18-44-51(35)32-15-19-47(4)20-16-32;1-5-43-29(12-13-37-43)34(46)40-32(24-8-6-22(2)7-9-24)30(44)19-26-11-10-25(18-28(26)36)23(3)31(39-33(45)27-20-38-48-21-27)35(47)42-16-14-41(4)15-17-42;1-6-40-28(14-15-35-40)32(42)36-31(24-10-8-22(3)9-11-24)29(41)21-26-13-12-25(20-27(26)34)23(4)30(37-46(44,45)7-2)33(43)39-18-16-38(5)17-19-39/h11-14,17-18,25,27-29,32,37-38H,6-10,15-16,19-24,26H2,1-5H3,(H,45,54)(H,46,53);10-13,18,20-24,31-32H,5-9,14-17,19H2,1-4H3,(H,39,45)(H,40,46);12-15,20,22-24,30-31,37H,6-11,16-19,21H2,1-5H3,(H,36,42)/t27?,28-,29?,37+,38-;22?,23-,24?,31+,32-;22?,23-,24?,30+,31-/m000/s1.
What are the key properties of 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide?
2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide has a molecular weight of 2100.69 g/mol, XLogP of 10.79, 38 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 167652386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).