N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide

C129H185F4N27O17 — CID 167580946

IUPACN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C33H48FN7O4.2C32H46FN7O4.C32H45FN6O5/c1-5-29(42)36-27(33(45)40-18-16-39(4)17-19-40)21-23-12-13-26(25(34)20-23)37-32(44)30(24-10-8-6-7-9-11-24)38-31(43)28-14-15-35-41(28)22(2)3;1-4-15-40-27(13-14-34-40)30(42)37-29(23-9-7-6-8-10-23)31(43)36-25-12-11-22(20-24(25)33)21-26(35-28(41)5-2)32(44)39-18-16-38(3)17-19-39;1-4-28(41)35-26(32(44)39-18-16-38(3)17-19-39)21-22-12-13-25(24(33)20-22)36-31(43)29(23-10-8-6-7-9-11-23)37-30(42)27-14-15-34-40(27)5-2;1-4-25-23(20-44-37-25)30(41)36-29(22-10-8-6-7-9-11-22)31(42)35-26-13-12-21(18-24(26)33)19-27(34-28(40)5-2)32(43)39-16-14-38(3)15-17-39/h12-15,20,22,24,27,30H,5-11,16-19,21H2,1-4H3,(H,36,42)(H,37,44)(H,38,43);11-14,20,23,26,29H,4-10,15-19,21H2,1-3H3,(H,35,41)(H,36,43)(H,37,42);12-15,20,23,26,29H,4-11,16-19,21H2,1-3H3,(H,35,41)(H,36,43)(H,37,42);12-13,18,20,22,27,29H,4-11,14-17,19H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)/t27-,30+;2*26-,29+;27-,29+/m1111/s1
InChIKeyHEDICLXPYAPXIQ-RCLOAKLVSA-N
MW2462.06 g/mol
LogP12.74
Rot. Bonds45

About N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide

N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide (PubChem CID 167580946) has the molecular formula C129H185F4N27O17 and a molecular weight of 2462.06 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide
PubChem CID167580946
Molecular FormulaC129H185F4N27O17
Molecular Weight2462.06 g/mol
Exact Mass2460.44
IUPAC NameN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C33H48FN7O4.2C32H46FN7O4.C32H45FN6O5/c1-5-29(42)36-27(33(45)40-18-16-39(4)17-19-40)21-23-12-13-26(25(34)20-23)37-32(44)30(24-10-8-6-7-9-11-24)38-31(43)28-14-15-35-41(28)22(2)3;1-4-15-40-27(13-14-34-40)30(42)37-29(23-9-7-6-8-10-23)31(43)36-25-12-11-22(20-24(25)33)21-26(35-28(41)5-2)32(44)39-18-16-38(3)17-19-39;1-4-28(41)35-26(32(44)39-18-16-38(3)17-19-39)21-22-12-13-25(24(33)20-22)36-31(43)29(23-10-8-6-7-9-11-23)37-30(42)27-14-15-34-40(27)5-2;1-4-25-23(20-44-37-25)30(41)36-29(22-10-8-6-7-9-11-22)31(42)35-26-13-12-21(18-24(26)33)19-27(34-28(40)5-2)32(43)39-16-14-38(3)15-17-39/h12-15,20,22,24,27,30H,5-11,16-19,21H2,1-4H3,(H,36,42)(H,37,44)(H,38,43);11-14,20,23,26,29H,4-10,15-19,21H2,1-3H3,(H,35,41)(H,36,43)(H,37,42);12-15,20,23,26,29H,4-11,16-19,21H2,1-3H3,(H,35,41)(H,36,43)(H,37,42);12-13,18,20,22,27,29H,4-11,14-17,19H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)/t27-,30+;2*26-,29+;27-,29+/m1111/s1
InChIKeyHEDICLXPYAPXIQ-RCLOAKLVSA-N
XLogP12.74
TPSA522.89 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002462.06
LogP ≤ 512.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide
CID 156188444
N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-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-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 159534719
(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;N-[(1S)-1-cycloheptyl-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide;(2S)-2-cyclohexyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 159752161
N-[(2R,3S)-3-[4-[[(2S)-5-(5-cyano-3-pyridinyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-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;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 161409650
(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide
CID 162025617
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1,3-diphenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-pyrazin-2-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-oxadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 164960980
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-fluorophenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-5-phenyltriazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide
CID 165082518
(3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide;2-cyclopropyl-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide;N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxamide
CID 167614355
CID 167646800
CID 167646800
N-[(1S)-2-[4-[(2S,3R)-3-[[(Z)-3-amino-2-methylsulfanylprop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cycloheptyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(5-cyano-3-pyridinyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167658817
(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;N-[(1S)-1-cycloheptyl-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 167668387
CID 167682995
CID 167682995

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide (CID 167580946) is N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide?
The InChIKey is HEDICLXPYAPXIQ-RCLOAKLVSA-N. The full InChI is InChI=1S/C33H48FN7O4.2C32H46FN7O4.C32H45FN6O5/c1-5-29(42)36-27(33(45)40-18-16-39(4)17-19-40)21-23-12-13-26(25(34)20-23)37-32(44)30(24-10-8-6-7-9-11-24)38-31(43)28-14-15-35-41(28)22(2)3;1-4-15-40-27(13-14-34-40)30(42)37-29(23-9-7-6-8-10-23)31(43)36-25-12-11-22(20-24(25)33)21-26(35-28(41)5-2)32(44)39-18-16-38(3)17-19-39;1-4-28(41)35-26(32(44)39-18-16-38(3)17-19-39)21-22-12-13-25(24(33)20-22)36-31(43)29(23-10-8-6-7-9-11-23)37-30(42)27-14-15-34-40(27)5-2;1-4-25-23(20-44-37-25)30(41)36-29(22-10-8-6-7-9-11-22)31(42)35-26-13-12-21(18-24(26)33)19-27(34-28(40)5-2)32(43)39-16-14-38(3)15-17-39/h12-15,20,22,24,27,30H,5-11,16-19,21H2,1-4H3,(H,36,42)(H,37,44)(H,38,43);11-14,20,23,26,29H,4-10,15-19,21H2,1-3H3,(H,35,41)(H,36,43)(H,37,42);12-15,20,23,26,29H,4-11,16-19,21H2,1-3H3,(H,35,41)(H,36,43)(H,37,42);12-13,18,20,22,27,29H,4-11,14-17,19H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)/t27-,30+;2*26-,29+;27-,29+/m1111/s1.
What are the key properties of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide?
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide has a molecular weight of 2462.06 g/mol, XLogP of 12.74, 45 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide is sourced from PubChem (CID 167580946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).