(2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide

C145H200F6N26O19 — CID 162053937

IUPAC(2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide
SMILESCC1CCC(C(CC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3C3CC3)C(=O)N3CCN(C)CC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cnc(OC)nc2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2conc2C2(C)COC2)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C39H53FN8O4.C36H50FN5O6.C35H47F3N6O5.C35H50FN7O4/c1-24(2)47-33(14-16-41-47)35(49)23-30(27-8-6-25(3)7-9-27)37(50)43-32-13-10-28(22-31(32)40)26(4)36(39(52)46-20-18-45(5)19-21-46)44-38(51)34-15-17-42-48(34)29-11-12-29;1-6-31(44)39-32(35(46)42-15-13-41(5)14-16-42)23(3)25-11-12-29(28(37)17-25)38-34(45)26(24-9-7-22(2)8-10-24)18-30(43)27-19-48-40-33(27)36(4)20-47-21-36;1-6-30(46)42-31(33(48)44-15-13-43(4)14-16-44)22(3)24-11-12-28(27(36)17-24)41-32(47)26(23-9-7-21(2)8-10-23)18-29(45)35(37,38)25-19-39-34(49-5)40-20-25;1-5-43-30(14-15-37-43)31(44)21-27(24-8-6-22(2)7-9-24)33(45)39-29-13-10-25(20-28(29)36)23(3)32(40-35(47)38-26-11-12-26)34(46)42-18-16-41(4)17-19-42/h10,13-17,22,24-27,29-30,36H,6-9,11-12,18-21,23H2,1-5H3,(H,43,50)(H,44,51);11-12,17,19,22-24,26,32H,6-10,13-16,18,20-21H2,1-5H3,(H,38,45)(H,39,44);11-12,17,19-23,26,31H,6-10,13-16,18H2,1-5H3,(H,41,47)(H,42,46);10,13-15,20,22-24,26-27,32H,5-9,11-12,16-19,21H2,1-4H3,(H,39,45)(H2,38,40,47)/t25?,26-,27?,30?,36+;22?,23-,24?,26-,32+;21?,22-,23?,26-,31+;22?,23-,24?,27-,32+/m0000/s1
InChIKeyYYXPUQDSORATCG-PWADULSOSA-N
MW2725.35 g/mol
LogP18.93
Rot. Bonds50

About (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide

(2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide (PubChem CID 162053937) has the molecular formula C145H200F6N26O19 and a molecular weight of 2725.35 g/mol. Its IUPAC name is (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide
PubChem CID162053937
Molecular FormulaC145H200F6N26O19
Molecular Weight2725.35 g/mol
Exact Mass2723.54
IUPAC Name(2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide
SMILESCC1CCC(C(CC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3C3CC3)C(=O)N3CCN(C)CC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cnc(OC)nc2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2conc2C2(C)COC2)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C39H53FN8O4.C36H50FN5O6.C35H47F3N6O5.C35H50FN7O4/c1-24(2)47-33(14-16-41-47)35(49)23-30(27-8-6-25(3)7-9-27)37(50)43-32-13-10-28(22-31(32)40)26(4)36(39(52)46-20-18-45(5)19-21-46)44-38(51)34-15-17-42-48(34)29-11-12-29;1-6-31(44)39-32(35(46)42-15-13-41(5)14-16-42)23(3)25-11-12-29(28(37)17-25)38-34(45)26(24-9-7-22(2)8-10-24)18-30(43)27-19-48-40-33(27)36(4)20-47-21-36;1-6-30(46)42-31(33(48)44-15-13-43(4)14-16-44)22(3)24-11-12-28(27(36)17-24)41-32(47)26(23-9-7-21(2)8-10-23)18-29(45)35(37,38)25-19-39-34(49-5)40-20-25;1-5-43-30(14-15-37-43)31(44)21-27(24-8-6-22(2)7-9-24)33(45)39-29-13-10-25(20-28(29)36)23(3)32(40-35(47)38-26-11-12-26)34(46)42-18-16-41(4)17-19-42/h10,13-17,22,24-27,29-30,36H,6-9,11-12,18-21,23H2,1-5H3,(H,43,50)(H,44,51);11-12,17,19,22-24,26,32H,6-10,13-16,18,20-21H2,1-5H3,(H,38,45)(H,39,44);11-12,17,19-23,26,31H,6-10,13-16,18H2,1-5H3,(H,41,47)(H,42,46);10,13-15,20,22-24,26-27,32H,5-9,11-12,16-19,21H2,1-4H3,(H,39,45)(H2,38,40,47)/t25?,26-,27?,30?,36+;22?,23-,24?,26-,32+;21?,22-,23?,26-,31+;22?,23-,24?,27-,32+/m0000/s1
InChIKeyYYXPUQDSORATCG-PWADULSOSA-N
XLogP18.93
TPSA531.04 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds50
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002725.35
LogP ≤ 518.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Analyze (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide with MolForge

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Launch Full Analysis

Related Compounds

(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 161707801
CID 161707801

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide?
The IUPAC name of (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide (CID 162053937) is (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide.
What is the SMILES notation for (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide?
The canonical SMILES for (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide is CC1CCC(C(CC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3C3CC3)C(=O)N3CCN(C)CC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cnc(OC)nc2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2conc2C2(C)COC2)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide?
The InChIKey is YYXPUQDSORATCG-PWADULSOSA-N. The full InChI is InChI=1S/C39H53FN8O4.C36H50FN5O6.C35H47F3N6O5.C35H50FN7O4/c1-24(2)47-33(14-16-41-47)35(49)23-30(27-8-6-25(3)7-9-27)37(50)43-32-13-10-28(22-31(32)40)26(4)36(39(52)46-20-18-45(5)19-21-46)44-38(51)34-15-17-42-48(34)29-11-12-29;1-6-31(44)39-32(35(46)42-15-13-41(5)14-16-42)23(3)25-11-12-29(28(37)17-25)38-34(45)26(24-9-7-22(2)8-10-24)18-30(43)27-19-48-40-33(27)36(4)20-47-21-36;1-6-30(46)42-31(33(48)44-15-13-43(4)14-16-44)22(3)24-11-12-28(27(36)17-24)41-32(47)26(23-9-7-21(2)8-10-23)18-29(45)35(37,38)25-19-39-34(49-5)40-20-25;1-5-43-30(14-15-37-43)31(44)21-27(24-8-6-22(2)7-9-24)33(45)39-29-13-10-25(20-28(29)36)23(3)32(40-35(47)38-26-11-12-26)34(46)42-18-16-41(4)17-19-42/h10,13-17,22,24-27,29-30,36H,6-9,11-12,18-21,23H2,1-5H3,(H,43,50)(H,44,51);11-12,17,19,22-24,26,32H,6-10,13-16,18,20-21H2,1-5H3,(H,38,45)(H,39,44);11-12,17,19-23,26,31H,6-10,13-16,18H2,1-5H3,(H,41,47)(H,42,46);10,13-15,20,22-24,26-27,32H,5-9,11-12,16-19,21H2,1-4H3,(H,39,45)(H2,38,40,47)/t25?,26-,27?,30?,36+;22?,23-,24?,26-,32+;21?,22-,23?,26-,31+;22?,23-,24?,27-,32+/m0000/s1.
What are the key properties of (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide?
(2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide has a molecular weight of 2725.35 g/mol, XLogP of 18.93, 50 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;2-cyclopropyl-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]pyrazole-3-carboxamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-[3-(3-methyloxetan-3-yl)-1,2-oxazol-4-yl]-4-oxobutanamide is sourced from PubChem (CID 162053937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).