4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate

C139H143F7N26O7 — CID 160945825

About 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate

4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate (PubChem CID 160945825) has the molecular formula C139H143F7N26O7 and a molecular weight of 2422.83 g/mol. Its IUPAC name is 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate.

Molecular Properties

• Compound Name: 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate
• PubChem CID: 160945825
• Molecular Formula: C139H143F7N26O7
• Molecular Weight: 2422.83 g/mol
• Exact Mass: 2421.15
• IUPAC Name: 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3cnn(C)c3)nn(CC3CCC(C)(F)CC3)c2c1.[H]/N=C(\c1ccc(C(=O)OC)cc1)c1ccc(C(C(C)=O)=C(C)N)cc1NC(c1ccccc1)c1ccccn1.[H]/N=C(\c1cnn(C)c1)c1ccc(-c2c(C)noc2C)cc1NC(c1ccccc1)c1ccccn1.[H]/N=C(\c1cnn(CC(C)(F)F)c1)c1ccc(-c2c(C)noc2C)cc1NC(c1ccccc1)c1ccccn1.[H]/N=C(\c1cnn(CC(F)(F)F)c1)c1ccc(C(C(C)=O)=C(C)N)cc1NCC1CCC(C)(F)CC1
• InChI: InChI=1S/C32H30N4O3.C30H28F2N6O.C28H26N6O.C25H31F4N5O.C24H28FN5O/c1-20(33)29(21(2)37)25-16-17-26(30(34)22-12-14-24(15-13-22)32(38)39-3)28(19-25)36-31(23-9-5-4-6-10-23)27-11-7-8-18-35-27;1-19-27(20(2)39-37-19)22-12-13-24(28(33)23-16-35-38(17-23)18-30(3,31)32)26(15-22)36-29(21-9-5-4-6-10-21)25-11-7-8-14-34-25;1-18-26(19(2)35-33-18)21-12-13-23(27(29)22-16-31-34(3)17-22)25(15-21)32-28(20-9-5-4-6-10-20)24-11-7-8-14-30-24;1-15(30)22(16(2)35)18-4-5-20(23(31)19-12-33-34(13-19)14-25(27,28)29)21(10-18)32-11-17-6-8-24(3,26)9-7-17;1-15-22(16(2)31-28-15)18-5-6-20-21(11-18)30(13-17-7-9-24(3,25)10-8-17)27-23(20)19-12-26-29(4)14-19/h4-19,31,34,36H,33H2,1-3H3;4-17,29,33,36H,18H2,1-3H3;4-17,28-29,32H,1-3H3;4-5,10,12-13,17,31-32H,6-9,11,14,30H2,1-3H3;5-6,11-12,14,17H,7-10,13H2,1-4H3/b29-20?,34-30+;33-28+;29-27+;22-15?,31-23+
• InChIKey: LZKJAKWIWPSVSB-QYOCKHRNSA-N
• XLogP: 29.39
• TPSA: 461.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2422.83
LogP ≤ 5	29.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate?

The IUPAC name of 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate (CID 160945825) is 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate.

What is the SMILES notation for 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate?

The canonical SMILES for 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate is Cc1noc(C)c1-c1ccc2c(-c3cnn(C)c3)nn(CC3CCC(C)(F)CC3)c2c1.[H]/N=C(\c1ccc(C(=O)OC)cc1)c1ccc(C(C(C)=O)=C(C)N)cc1NC(c1ccccc1)c1ccccn1.[H]/N=C(\c1cnn(C)c1)c1ccc(-c2c(C)noc2C)cc1NC(c1ccccc1)c1ccccn1.[H]/N=C(\c1cnn(CC(C)(F)F)c1)c1ccc(-c2c(C)noc2C)cc1NC(c1ccccc1)c1ccccn1.[H]/N=C(\c1cnn(CC(F)(F)F)c1)c1ccc(C(C(C)=O)=C(C)N)cc1NCC1CCC(C)(F)CC1.

What is the InChIKey of 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate?

The InChIKey is LZKJAKWIWPSVSB-QYOCKHRNSA-N. The full InChI is InChI=1S/C32H30N4O3.C30H28F2N6O.C28H26N6O.C25H31F4N5O.C24H28FN5O/c1-20(33)29(21(2)37)25-16-17-26(30(34)22-12-14-24(15-13-22)32(38)39-3)28(19-25)36-31(23-9-5-4-6-10-23)27-11-7-8-18-35-27;1-19-27(20(2)39-37-19)22-12-13-24(28(33)23-16-35-38(17-23)18-30(3,31)32)26(15-22)36-29(21-9-5-4-6-10-21)25-11-7-8-14-34-25;1-18-26(19(2)35-33-18)21-12-13-23(27(29)22-16-31-34(3)17-22)25(15-21)32-28(20-9-5-4-6-10-20)24-11-7-8-14-30-24;1-15(30)22(16(2)35)18-4-5-20(23(31)19-12-33-34(13-19)14-25(27,28)29)21(10-18)32-11-17-6-8-24(3,26)9-7-17;1-15-22(16(2)31-28-15)18-5-6-20-21(11-18)30(13-17-7-9-24(3,25)10-8-17)27-23(20)19-12-26-29(4)14-19/h4-19,31,34,36H,33H2,1-3H3;4-17,29,33,36H,18H2,1-3H3;4-17,28-29,32H,1-3H3;4-5,10,12-13,17,31-32H,6-9,11,14,30H2,1-3H3;5-6,11-12,14,17H,7-10,13H2,1-4H3/b29-20?,34-30+;33-28+;29-27+;22-15?,31-23+;.

What are the key properties of 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate?

4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate has a molecular weight of 2422.83 g/mol, XLogP of 29.39, 37 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate is sourced from PubChem (CID 160945825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).