1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one

C111H98ClF9N16O5 — CID 159804743

About 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one

1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one (PubChem CID 159804743) has the molecular formula C111H98ClF9N16O5 and a molecular weight of 1942.55 g/mol. Its IUPAC name is 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one
• PubChem CID: 159804743
• Molecular Formula: C111H98ClF9N16O5
• Molecular Weight: 1942.55 g/mol
• Exact Mass: 1940.75
• IUPAC Name: 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one
• SMILES: CCC(=O)CNc1ccc(CC(=O)c2ccc(C)c(C#Cc3cncnc3)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(CN)nc1.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cncc(C2CC[C@H](N)C2)c1.Cc1ccc(C(=O)Cc2cc(Cl)c(CN3CCN(C(C)C)CC3)cn2)cc1C#Cc1cncc2cccnc12
• InChI: InChI=1S/C32H32ClN5O.C27H24F3N3O.C26H20F3N5O.C26H22F3N3O2/c1-22(2)38-13-11-37(12-14-38)21-28-20-36-29(16-30(28)33)17-31(39)25-7-6-23(3)24(15-25)8-9-27-19-34-18-26-5-4-10-35-32(26)27;1-17-2-4-21(26(34)14-25-13-23(8-9-33-25)27(28,29)30)11-19(17)5-3-18-10-22(16-32-15-18)20-6-7-24(31)12-20;1-17-2-4-21(11-20(17)5-3-18-14-32-25(13-30)33-15-18)24(35)10-19-8-22(26(27,28)29)12-23(9-19)34-7-6-31-16-34;1-3-22(33)15-32-24-9-6-18(10-23(24)26(27,28)29)11-25(34)21-7-4-17(2)20(12-21)8-5-19-13-30-16-31-14-19/h4-7,10,15-16,18-20,22H,11-14,17,21H2,1-3H3;2,4,8-11,13,15-16,20,24H,6-7,12,14,31H2,1H3;2,4,6-9,11-12,14-16H,10,13,30H2,1H3;4,6-7,9-10,12-14,16,32H,3,11,15H2,1-2H3/t;20?,24-;;/m.0../s1
• InChIKey: NKGAEVVQEOWOOW-KBCVAFSYSA-N
• XLogP: 19.86
• TPSA: 289.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1942.55
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one?

The IUPAC name of 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one (CID 159804743) is 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one.

What is the SMILES notation for 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one?

The canonical SMILES for 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one is CCC(=O)CNc1ccc(CC(=O)c2ccc(C)c(C#Cc3cncnc3)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(CN)nc1.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cncc(C2CC[C@H](N)C2)c1.Cc1ccc(C(=O)Cc2cc(Cl)c(CN3CCN(C(C)C)CC3)cn2)cc1C#Cc1cncc2cccnc12.

What is the InChIKey of 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one?

The InChIKey is NKGAEVVQEOWOOW-KBCVAFSYSA-N. The full InChI is InChI=1S/C32H32ClN5O.C27H24F3N3O.C26H20F3N5O.C26H22F3N3O2/c1-22(2)38-13-11-37(12-14-38)21-28-20-36-29(16-30(28)33)17-31(39)25-7-6-23(3)24(15-25)8-9-27-19-34-18-26-5-4-10-35-32(26)27;1-17-2-4-21(26(34)14-25-13-23(8-9-33-25)27(28,29)30)11-19(17)5-3-18-10-22(16-32-15-18)20-6-7-24(31)12-20;1-17-2-4-21(11-20(17)5-3-18-14-32-25(13-30)33-15-18)24(35)10-19-8-22(26(27,28)29)12-23(9-19)34-7-6-31-16-34;1-3-22(33)15-32-24-9-6-18(10-23(24)26(27,28)29)11-25(34)21-7-4-17(2)20(12-21)8-5-19-13-30-16-31-14-19/h4-7,10,15-16,18-20,22H,11-14,17,21H2,1-3H3;2,4,8-11,13,15-16,20,24H,6-7,12,14,31H2,1H3;2,4,6-9,11-12,14-16H,10,13,30H2,1H3;4,6-7,9-10,12-14,16,32H,3,11,15H2,1-2H3/t;20?,24-;;/m.0../s1.

What are the key properties of 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one?

1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one has a molecular weight of 1942.55 g/mol, XLogP of 19.86, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[5-[(3S)-3-aminocyclopentyl]-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(aminomethyl)pyrimidin-5-yl]ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;2-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[4-[2-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one is sourced from PubChem (CID 159804743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).