benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide)

C175H243F7N30O24S — CID 167617074

IUPACbenzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide)
SMILESCCC(=O)N[C@@H](C(=O)N1CC2(C1)CC(F)(F)C2)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C2CCCC2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.c1ccccc1
InChIInChI=1S/C37H53FN6O4.C34H45F3N6O4.2C33H47FN6O5.C32H45FN6O6S.C6H6/c1-5-32(45)41-33(37(48)43-20-17-24(3)18-21-43)25(4)27-14-15-30(29(38)22-27)40-36(47)34(26-12-10-23(2)11-13-26)42-35(46)31-16-19-39-44(31)28-8-6-7-9-28;1-5-27(44)40-28(32(47)42-18-33(19-42)16-34(36,37)17-33)21(4)23-11-12-25(24(35)15-23)39-31(46)29(22-9-7-20(3)8-10-22)41-30(45)26-13-14-38-43(26)6-2;2*1-5-28(42)37-29(33(45)39-17-14-24(41)15-18-39)21(4)23-11-12-26(25(34)19-23)36-32(44)30(22-9-7-20(3)8-10-22)38-31(43)27-13-16-35-40(27)6-2;1-5-27(40)36-28(32(43)38-15-17-46(44,45)18-16-38)21(4)23-11-12-25(24(33)19-23)35-31(42)29(22-9-7-20(3)8-10-22)37-30(41)26-13-14-34-39(26)6-2;1-2-4-6-5-3-1/h14-16,19,22-26,28,33-34H,5-13,17-18,20-21H2,1-4H3,(H,40,47)(H,41,45)(H,42,46);11-15,20-22,28-29H,5-10,16-19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45);2*11-13,16,19-22,24,29-30,41H,5-10,14-15,17-18H2,1-4H3,(H,36,44)(H,37,42)(H,38,43);11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,35,42)(H,36,40)(H,37,41);1-6H/t23?,25-,26?,33+,34-;20?,21-,22?,28+,29-;2*20?,21-,22?,29+,30-;20?,21-,22?,28+,29-;/m00000./s1
InChIKeyLWXWWJASVMVZLQ-MKJPUVRASA-N
MW3316.11 g/mol
LogP22.54
Rot. Bonds55

About benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide)

benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide) (PubChem CID 167617074) has the molecular formula C175H243F7N30O24S and a molecular weight of 3316.11 g/mol. Its IUPAC name is benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide).

Molecular Properties

Compound Namebenzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide)
PubChem CID167617074
Molecular FormulaC175H243F7N30O24S
Molecular Weight3316.11 g/mol
Exact Mass3313.83
IUPAC Namebenzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide)
SMILESCCC(=O)N[C@@H](C(=O)N1CC2(C1)CC(F)(F)C2)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C2CCCC2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.c1ccccc1
InChIInChI=1S/C37H53FN6O4.C34H45F3N6O4.2C33H47FN6O5.C32H45FN6O6S.C6H6/c1-5-32(45)41-33(37(48)43-20-17-24(3)18-21-43)25(4)27-14-15-30(29(38)22-27)40-36(47)34(26-12-10-23(2)11-13-26)42-35(46)31-16-19-39-44(31)28-8-6-7-9-28;1-5-27(44)40-28(32(47)42-18-33(19-42)16-34(36,37)17-33)21(4)23-11-12-25(24(35)15-23)39-31(46)29(22-9-7-20(3)8-10-22)41-30(45)26-13-14-38-43(26)6-2;2*1-5-28(42)37-29(33(45)39-17-14-24(41)15-18-39)21(4)23-11-12-26(25(34)19-23)36-32(44)30(22-9-7-20(3)8-10-22)38-31(43)27-13-16-35-40(27)6-2;1-5-27(40)36-28(32(43)38-15-17-46(44,45)18-16-38)21(4)23-11-12-25(24(33)19-23)35-31(42)29(22-9-7-20(3)8-10-22)37-30(41)26-13-14-34-39(26)6-2;1-2-4-6-5-3-1/h14-16,19,22-26,28,33-34H,5-13,17-18,20-21H2,1-4H3,(H,40,47)(H,41,45)(H,42,46);11-15,20-22,28-29H,5-10,16-19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45);2*11-13,16,19-22,24,29-30,41H,5-10,14-15,17-18H2,1-4H3,(H,36,44)(H,37,42)(H,38,43);11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,35,42)(H,36,40)(H,37,41);1-6H/t23?,25-,26?,33+,34-;20?,21-,22?,28+,29-;2*20?,21-,22?,29+,30-;20?,21-,22?,28+,29-;/m00000./s1
InChIKeyLWXWWJASVMVZLQ-MKJPUVRASA-N
XLogP22.54
TPSA701.75 Ų
H-Bond Donors17
H-Bond Acceptors34
Rotatable Bonds55
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003316.11
LogP ≤ 522.54
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1034

Analyze benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide) with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 159459151
cyclopropyl 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]carbamate;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluorobutanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;methyl 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]carbamate
CID 159849359
CID 159927516
CID 159927516
CID 167615288
CID 167615288
CID 167624441
CID 167624441
CID 167704188
CID 167704188
N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-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-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 159208417
(2S)-2-cyclohexyl-N-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;bis(2-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide)
CID 160376548
N-[(1S)-2-[4-[(2S,3R)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 160491146
N-[(1S)-3-[4-[(2S,3R)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[4-(2-hydroxypropan-2-yl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide
CID 167681563

Frequently Asked Questions

What is the IUPAC name of benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide)?
The IUPAC name of benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide) (CID 167617074) is benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide).
What is the SMILES notation for benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide)?
The canonical SMILES for benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide) is CCC(=O)N[C@@H](C(=O)N1CC2(C1)CC(F)(F)C2)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C2CCCC2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.c1ccccc1.
What is the InChIKey of benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide)?
The InChIKey is LWXWWJASVMVZLQ-MKJPUVRASA-N. The full InChI is InChI=1S/C37H53FN6O4.C34H45F3N6O4.2C33H47FN6O5.C32H45FN6O6S.C6H6/c1-5-32(45)41-33(37(48)43-20-17-24(3)18-21-43)25(4)27-14-15-30(29(38)22-27)40-36(47)34(26-12-10-23(2)11-13-26)42-35(46)31-16-19-39-44(31)28-8-6-7-9-28;1-5-27(44)40-28(32(47)42-18-33(19-42)16-34(36,37)17-33)21(4)23-11-12-25(24(35)15-23)39-31(46)29(22-9-7-20(3)8-10-22)41-30(45)26-13-14-38-43(26)6-2;2*1-5-28(42)37-29(33(45)39-17-14-24(41)15-18-39)21(4)23-11-12-26(25(34)19-23)36-32(44)30(22-9-7-20(3)8-10-22)38-31(43)27-13-16-35-40(27)6-2;1-5-27(40)36-28(32(43)38-15-17-46(44,45)18-16-38)21(4)23-11-12-25(24(33)19-23)35-31(42)29(22-9-7-20(3)8-10-22)37-30(41)26-13-14-34-39(26)6-2;1-2-4-6-5-3-1/h14-16,19,22-26,28,33-34H,5-13,17-18,20-21H2,1-4H3,(H,40,47)(H,41,45)(H,42,46);11-15,20-22,28-29H,5-10,16-19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45);2*11-13,16,19-22,24,29-30,41H,5-10,14-15,17-18H2,1-4H3,(H,36,44)(H,37,42)(H,38,43);11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,35,42)(H,36,40)(H,37,41);1-6H/t23?,25-,26?,33+,34-;20?,21-,22?,28+,29-;2*20?,21-,22?,29+,30-;20?,21-,22?,28+,29-;/m00000./s1.
What are the key properties of benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide)?
benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide) has a molecular weight of 3316.11 g/mol, XLogP of 22.54, 55 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide) is sourced from PubChem (CID 167617074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).