1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone

C147H154Cl3F6N19O5 — CID 158382550

About 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone

1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone (PubChem CID 158382550) has the molecular formula C147H154Cl3F6N19O5 and a molecular weight of 2487.32 g/mol. Its IUPAC name is 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone
• PubChem CID: 158382550
• Molecular Formula: C147H154Cl3F6N19O5
• Molecular Weight: 2487.32 g/mol
• Exact Mass: 2484.14
• IUPAC Name: 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone
• SMILES: CC(F)(F)c1cnc(C[C@@H]2CCC[C@](C)(CC(=O)c3ccc(N)c(F)c3)C2)nc1-c1n[nH]c2ccccc12.CCc1ccc(C(=O)C[C@@]2(C)CCC[C@@H](Cc3ncc(C(C)(F)F)c(-c4c[nH]c5c(C)cccc45)n3)C2)cc1F.Cc1ccc(C(=O)C[C@@]2(C)CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Cc1ccc(C(=O)C[C@@]2(C)CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Cc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c(C)[nH]c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C33H36F3N3O.2C29H30ClN3O.C29H30F3N5O.C27H28ClN5O/c1-5-22-11-12-23(15-27(22)34)28(40)17-32(3)13-7-9-21(16-32)14-29-37-19-26(33(4,35)36)31(39-29)25-18-38-30-20(2)8-6-10-24(25)30;2*1-19-9-11-21(12-10-19)26(34)16-29(2)13-5-6-20(15-29)14-27-32-18-24(30)28(33-27)23-17-31-25-8-4-3-7-22(23)25;1-28(15-24(38)18-9-10-22(33)21(30)13-18)11-5-6-17(14-28)12-25-34-16-20(29(2,31)32)27(35-25)26-19-7-3-4-8-23(19)36-37-26;1-16-10-12-18(13-11-16)26(34)31-19-6-5-7-20(14-19)32-27-29-15-22(28)25(33-27)24-17(2)30-23-9-4-3-8-21(23)24/h6,8,10-12,15,18-19,21,38H,5,7,9,13-14,16-17H2,1-4H3;2*3-4,7-12,17-18,20,31H,5-6,13-16H2,1-2H3;3-4,7-10,13,16-17H,5-6,11-12,14-15,33H2,1-2H3,(H,36,37);3-4,8-13,15,19-20,30H,5-7,14H2,1-2H3,(H,31,34)(H,29,32,33)/t21-,32-;2*20-,29-;17-,28-;19-,20+/m00000/s1
• InChIKey: GVZADKZLVLTXOD-RASRTUJRSA-N
• XLogP: 36.87
• TPSA: 356.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2487.32
LogP ≤ 5	36.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone?

The IUPAC name of 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone (CID 158382550) is 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone.

What is the SMILES notation for 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone?

The canonical SMILES for 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone is CC(F)(F)c1cnc(C[C@@H]2CCC[C@](C)(CC(=O)c3ccc(N)c(F)c3)C2)nc1-c1n[nH]c2ccccc12.CCc1ccc(C(=O)C[C@@]2(C)CCC[C@@H](Cc3ncc(C(C)(F)F)c(-c4c[nH]c5c(C)cccc45)n3)C2)cc1F.Cc1ccc(C(=O)C[C@@]2(C)CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Cc1ccc(C(=O)C[C@@]2(C)CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Cc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c(C)[nH]c5ccccc45)n3)C2)cc1.

What is the InChIKey of 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone?

The InChIKey is GVZADKZLVLTXOD-RASRTUJRSA-N. The full InChI is InChI=1S/C33H36F3N3O.2C29H30ClN3O.C29H30F3N5O.C27H28ClN5O/c1-5-22-11-12-23(15-27(22)34)28(40)17-32(3)13-7-9-21(16-32)14-29-37-19-26(33(4,35)36)31(39-29)25-18-38-30-20(2)8-6-10-24(25)30;2*1-19-9-11-21(12-10-19)26(34)16-29(2)13-5-6-20(15-29)14-27-32-18-24(30)28(33-27)23-17-31-25-8-4-3-7-22(23)25;1-28(15-24(38)18-9-10-22(33)21(30)13-18)11-5-6-17(14-28)12-25-34-16-20(29(2,31)32)27(35-25)26-19-7-3-4-8-23(19)36-37-26;1-16-10-12-18(13-11-16)26(34)31-19-6-5-7-20(14-19)32-27-29-15-22(28)25(33-27)24-17(2)30-23-9-4-3-8-21(23)24/h6,8,10-12,15,18-19,21,38H,5,7,9,13-14,16-17H2,1-4H3;2*3-4,7-12,17-18,20,31H,5-6,13-16H2,1-2H3;3-4,7-10,13,16-17H,5-6,11-12,14-15,33H2,1-2H3,(H,36,37);3-4,8-13,15,19-20,30H,5-7,14H2,1-2H3,(H,31,34)(H,29,32,33)/t21-,32-;2*20-,29-;17-,28-;19-,20+/m00000/s1.

What are the key properties of 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone?

1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone has a molecular weight of 2487.32 g/mol, XLogP of 36.87, 32 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone is sourced from PubChem (CID 158382550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).