4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine

C75H68BrF3N18O6S3 — CID 159901898

IUPAC4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(N)sn1.Cc1cc(Nc2cc(N[C@H](Cc3ccc(-c4ccncc4)cc3)C(N)=O)c(F)cc2C#N)sn1.Cc1cc(Nc2cc(N[C@H](Cc3ccc(-c4ccncc4)cc3)C(N)=O)c(F)cc2C(N)=O)sn1.N#Cc1cc(F)c(N[C@H](Cc2ccc(-c3ccncc3)cc2)C(N)=O)cc1Br.OO
InChIInChI=1S/C25H23FN6O2S.C25H21FN6OS.C21H16BrFN4O.C4H6N2S.H2O2/c1-14-10-23(35-32-14)31-20-13-21(19(26)12-18(20)24(27)33)30-22(25(28)34)11-15-2-4-16(5-3-15)17-6-8-29-9-7-17;1-15-10-24(34-32-15)31-21-13-22(20(26)12-19(21)14-27)30-23(25(28)33)11-16-2-4-17(5-3-16)18-6-8-29-9-7-18;22-17-11-19(18(23)10-16(17)12-24)27-20(21(25)28)9-13-1-3-14(4-2-13)15-5-7-26-8-6-15;1-3-2-4(5)7-6-3;1-2/h2-10,12-13,22,30-31H,11H2,1H3,(H2,27,33)(H2,28,34);2-10,12-13,23,30-31H,11H2,1H3,(H2,28,33);1-8,10-11,20,27H,9H2,(H2,25,28);2H,5H2,1H3;1-2H/t22-;23-;20-;;/m111../s1
InChIKeyNWBLNCNRHJEBON-KTHBPYJTSA-N
MW1550.59 g/mol
LogP13.86
Rot. Bonds23

About 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine

4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine (PubChem CID 159901898) has the molecular formula C75H68BrF3N18O6S3 and a molecular weight of 1550.59 g/mol. Its IUPAC name is 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound Name4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine
PubChem CID159901898
Molecular FormulaC75H68BrF3N18O6S3
Molecular Weight1550.59 g/mol
Exact Mass1548.39
IUPAC Name4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(N)sn1.Cc1cc(Nc2cc(N[C@H](Cc3ccc(-c4ccncc4)cc3)C(N)=O)c(F)cc2C#N)sn1.Cc1cc(Nc2cc(N[C@H](Cc3ccc(-c4ccncc4)cc3)C(N)=O)c(F)cc2C(N)=O)sn1.N#Cc1cc(F)c(N[C@H](Cc2ccc(-c3ccncc3)cc2)C(N)=O)cc1Br.OO
InChIInChI=1S/C25H23FN6O2S.C25H21FN6OS.C21H16BrFN4O.C4H6N2S.H2O2/c1-14-10-23(35-32-14)31-20-13-21(19(26)12-18(20)24(27)33)30-22(25(28)34)11-15-2-4-16(5-3-15)17-6-8-29-9-7-17;1-15-10-24(34-32-15)31-21-13-22(20(26)12-19(21)14-27)30-23(25(28)33)11-16-2-4-17(5-3-16)18-6-8-29-9-7-18;22-17-11-19(18(23)10-16(17)12-24)27-20(21(25)28)9-13-1-3-14(4-2-13)15-5-7-26-8-6-15;1-3-2-4(5)7-6-3;1-2/h2-10,12-13,22,30-31H,11H2,1H3,(H2,27,33)(H2,28,34);2-10,12-13,23,30-31H,11H2,1H3,(H2,28,33);1-8,10-11,20,27H,9H2,(H2,25,28);2H,5H2,1H3;1-2H/t22-;23-;20-;;/m111../s1
InChIKeyNWBLNCNRHJEBON-KTHBPYJTSA-N
XLogP13.86
TPSA423.91 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001550.59
LogP ≤ 513.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine?
The IUPAC name of 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine (CID 159901898) is 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine.
What is the SMILES notation for 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine?
The canonical SMILES for 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine is Cc1cc(N)sn1.Cc1cc(Nc2cc(N[C@H](Cc3ccc(-c4ccncc4)cc3)C(N)=O)c(F)cc2C#N)sn1.Cc1cc(Nc2cc(N[C@H](Cc3ccc(-c4ccncc4)cc3)C(N)=O)c(F)cc2C(N)=O)sn1.N#Cc1cc(F)c(N[C@H](Cc2ccc(-c3ccncc3)cc2)C(N)=O)cc1Br.OO.
What is the InChIKey of 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine?
The InChIKey is NWBLNCNRHJEBON-KTHBPYJTSA-N. The full InChI is InChI=1S/C25H23FN6O2S.C25H21FN6OS.C21H16BrFN4O.C4H6N2S.H2O2/c1-14-10-23(35-32-14)31-20-13-21(19(26)12-18(20)24(27)33)30-22(25(28)34)11-15-2-4-16(5-3-15)17-6-8-29-9-7-17;1-15-10-24(34-32-15)31-21-13-22(20(26)12-19(21)14-27)30-23(25(28)33)11-16-2-4-17(5-3-16)18-6-8-29-9-7-18;22-17-11-19(18(23)10-16(17)12-24)27-20(21(25)28)9-13-1-3-14(4-2-13)15-5-7-26-8-6-15;1-3-2-4(5)7-6-3;1-2/h2-10,12-13,22,30-31H,11H2,1H3,(H2,27,33)(H2,28,34);2-10,12-13,23,30-31H,11H2,1H3,(H2,28,33);1-8,10-11,20,27H,9H2,(H2,25,28);2H,5H2,1H3;1-2H/t22-;23-;20-;;/m111../s1.
What are the key properties of 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine?
4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine has a molecular weight of 1550.59 g/mol, XLogP of 13.86, 23 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 159901898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).