N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C141H177F14N25O17 — CID 167675187

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(OC)c2)C2CCCCCC2)c(F)c1
InChIInChI=1S/C36H45F3N6O4.C35H41F5N6O4.C35H44F3N7O4.C35H47F3N6O5/c1-4-30(46)42-31(34(48)45-18-16-44(3)17-19-45)23(2)26-14-15-29(28(37)21-26)41-33(47)32(25-11-7-5-6-8-12-25)43-35(49)36(38,39)27-13-9-10-24(20-27)22-40;1-4-28(47)43-29(32(49)46-16-14-45(3)15-17-46)21(2)24-8-9-27(26(36)19-24)42-31(48)30(23-10-12-34(37,38)13-11-23)44-33(50)35(39,40)25-7-5-6-22(18-25)20-41;1-4-29(46)42-30(33(48)45-15-13-44(3)14-16-45)22(2)25-11-12-28(27(36)18-25)41-32(47)31(24-9-7-5-6-8-10-24)43-34(49)35(37,38)26-17-23(19-39)20-40-21-26;1-5-29(45)41-30(33(47)44-16-14-43(3)15-17-44)22(2)24-12-13-28(27(36)18-24)40-32(46)31(23-10-8-6-7-9-11-23)42-34(48)35(37,38)25-19-26(49-4)21-39-20-25/h9-10,13-15,20-21,23,25,31-32H,4-8,11-12,16-19H2,1-3H3,(H,41,47)(H,42,46)(H,43,49);5-9,18-19,21,23,29-30H,4,10-17H2,1-3H3,(H,42,48)(H,43,47)(H,44,50);11-12,17-18,20-22,24,30-31H,4-10,13-16H2,1-3H3,(H,41,47)(H,42,46)(H,43,49);12-13,18-23,30-31H,5-11,14-17H2,1-4H3,(H,40,46)(H,41,45)(H,42,48)/t23-,31+,32-;21-,29+,30-;2*22-,30+,31-/m0000/s1
InChIKeyURZGHPGJGQWLFB-IXFFTRJESA-N
MW2760.10 g/mol
LogP17.40
Rot. Bonds45

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 167675187) has the molecular formula C141H177F14N25O17 and a molecular weight of 2760.10 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID167675187
Molecular FormulaC141H177F14N25O17
Molecular Weight2760.10 g/mol
Exact Mass2758.35
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(OC)c2)C2CCCCCC2)c(F)c1
InChIInChI=1S/C36H45F3N6O4.C35H41F5N6O4.C35H44F3N7O4.C35H47F3N6O5/c1-4-30(46)42-31(34(48)45-18-16-44(3)17-19-45)23(2)26-14-15-29(28(37)21-26)41-33(47)32(25-11-7-5-6-8-12-25)43-35(49)36(38,39)27-13-9-10-24(20-27)22-40;1-4-28(47)43-29(32(49)46-16-14-45(3)15-17-46)21(2)24-8-9-27(26(36)19-24)42-31(48)30(23-10-12-34(37,38)13-11-23)44-33(50)35(39,40)25-7-5-6-22(18-25)20-41;1-4-29(46)42-30(33(48)45-15-13-44(3)14-16-45)22(2)25-11-12-28(27(36)18-25)41-32(47)31(24-9-7-5-6-8-10-24)43-34(49)35(37,38)26-17-23(19-39)20-40-21-26;1-5-29(45)41-30(33(47)44-16-14-43(3)15-17-44)22(2)24-12-13-28(27(36)18-24)40-32(46)31(23-10-8-6-7-9-11-23)42-34(48)35(37,38)25-19-26(49-4)21-39-20-25/h9-10,13-15,20-21,23,25,31-32H,4-8,11-12,16-19H2,1-3H3,(H,41,47)(H,42,46)(H,43,49);5-9,18-19,21,23,29-30H,4,10-17H2,1-3H3,(H,42,48)(H,43,47)(H,44,50);11-12,17-18,20-22,24,30-31H,4-10,13-16H2,1-3H3,(H,41,47)(H,42,46)(H,43,49);12-13,18-23,30-31H,5-11,14-17H2,1-4H3,(H,40,46)(H,41,45)(H,42,48)/t23-,31+,32-;21-,29+,30-;2*22-,30+,31-/m0000/s1
InChIKeyURZGHPGJGQWLFB-IXFFTRJESA-N
XLogP17.40
TPSA549.78 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms197
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002760.10
LogP ≤ 517.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 167675187) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(OC)c2)C2CCCCCC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is URZGHPGJGQWLFB-IXFFTRJESA-N. The full InChI is InChI=1S/C36H45F3N6O4.C35H41F5N6O4.C35H44F3N7O4.C35H47F3N6O5/c1-4-30(46)42-31(34(48)45-18-16-44(3)17-19-45)23(2)26-14-15-29(28(37)21-26)41-33(47)32(25-11-7-5-6-8-12-25)43-35(49)36(38,39)27-13-9-10-24(20-27)22-40;1-4-28(47)43-29(32(49)46-16-14-45(3)15-17-46)21(2)24-8-9-27(26(36)19-24)42-31(48)30(23-10-12-34(37,38)13-11-23)44-33(50)35(39,40)25-7-5-6-22(18-25)20-41;1-4-29(46)42-30(33(48)45-15-13-44(3)14-16-45)22(2)25-11-12-28(27(36)18-25)41-32(47)31(24-9-7-5-6-8-10-24)43-34(49)35(37,38)26-17-23(19-39)20-40-21-26;1-5-29(45)41-30(33(47)44-16-14-43(3)15-17-44)22(2)24-12-13-28(27(36)18-24)40-32(46)31(23-10-8-6-7-9-11-23)42-34(48)35(37,38)25-19-26(49-4)21-39-20-25/h9-10,13-15,20-21,23,25,31-32H,4-8,11-12,16-19H2,1-3H3,(H,41,47)(H,42,46)(H,43,49);5-9,18-19,21,23,29-30H,4,10-17H2,1-3H3,(H,42,48)(H,43,47)(H,44,50);11-12,17-18,20-22,24,30-31H,4-10,13-16H2,1-3H3,(H,41,47)(H,42,46)(H,43,49);12-13,18-23,30-31H,5-11,14-17H2,1-4H3,(H,40,46)(H,41,45)(H,42,48)/t23-,31+,32-;21-,29+,30-;2*22-,30+,31-/m0000/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 2760.10 g/mol, XLogP of 17.40, 45 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 167675187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).