1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C125H110F14N24O6 — CID 161181830

About 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 161181830) has the molecular formula C125H110F14N24O6 and a molecular weight of 2310.39 g/mol. Its IUPAC name is 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 161181830
• Molecular Formula: C125H110F14N24O6
• Molecular Weight: 2310.39 g/mol
• Exact Mass: 2308.88
• IUPAC Name: 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CC1=CN=C(c2ccc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cn2)C1.CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(C#Cc4cn(C)c(-c5ncc(C)[nH]5)n4)c3)cc2C(F)(F)F)CC1.CNC(=O)c1cc(Oc2cc(CC(=O)c3ccc(F)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)cc(C(F)(F)F)c2)ccn1.Cc1ccn(-c2cc(CC(=O)c3ccc(F)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C34H33F3N4O.C33H36F3N7O.C30H21F4N7O3.C28H20F4N6O/c1-23-16-32(38-20-23)31-11-7-25(21-39-31)5-9-27-19-28(8-4-24(27)2)33(42)18-26-6-10-29(30(17-26)34(35,36)37)22-41-14-12-40(3)13-15-41;1-5-12-42-13-15-43(16-14-42)20-26-8-7-25(18-29(26)33(34,35)36)32(44)40-27-10-6-22(2)24(17-27)9-11-28-21-41(4)31(39-28)30-37-19-23(3)38-30;1-35-29(43)25-14-22(7-8-36-25)44-23-10-17(9-20(13-23)30(32,33)34)11-26(42)19-4-6-24(31)18(12-19)3-5-21-15-37-28(41(21)2)27-38-16-39-40-27;1-17-7-8-38(15-17)23-10-18(9-21(13-23)28(30,31)32)11-25(39)20-4-6-24(29)19(12-20)3-5-22-14-33-27(37(22)2)26-34-16-35-36-26/h4,6-8,10-11,17,19-21H,12-16,18,22H2,1-3H3;6-8,10,17-19,21H,5,12-16,20H2,1-4H3,(H,37,38)(H,40,44);4,6-10,12-16H,11H2,1-2H3,(H,35,43)(H,38,39,40);4,6-10,12-16H,11H2,1-2H3,(H,34,35,36)
• InChIKey: USOFTQDRRQNECU-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 339.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2310.39
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 161181830) is 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CC1=CN=C(c2ccc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cn2)C1.CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(C#Cc4cn(C)c(-c5ncc(C)[nH]5)n4)c3)cc2C(F)(F)F)CC1.CNC(=O)c1cc(Oc2cc(CC(=O)c3ccc(F)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)cc(C(F)(F)F)c2)ccn1.Cc1ccn(-c2cc(CC(=O)c3ccc(F)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is USOFTQDRRQNECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O.C33H36F3N7O.C30H21F4N7O3.C28H20F4N6O/c1-23-16-32(38-20-23)31-11-7-25(21-39-31)5-9-27-19-28(8-4-24(27)2)33(42)18-26-6-10-29(30(17-26)34(35,36)37)22-41-14-12-40(3)13-15-41;1-5-12-42-13-15-43(16-14-42)20-26-8-7-25(18-29(26)33(34,35)36)32(44)40-27-10-6-22(2)24(17-27)9-11-28-21-41(4)31(39-28)30-37-19-23(3)38-30;1-35-29(43)25-14-22(7-8-36-25)44-23-10-17(9-20(13-23)30(32,33)34)11-26(42)19-4-6-24(31)18(12-19)3-5-21-15-37-28(41(21)2)27-38-16-39-40-27;1-17-7-8-38(15-17)23-10-18(9-21(13-23)28(30,31)32)11-25(39)20-4-6-24(29)19(12-20)3-5-22-14-33-27(37(22)2)26-34-16-35-36-26/h4,6-8,10-11,17,19-21H,12-16,18,22H2,1-3H3;6-8,10,17-19,21H,5,12-16,20H2,1-4H3,(H,37,38)(H,40,44);4,6-10,12-16H,11H2,1-2H3,(H,35,43)(H,38,39,40);4,6-10,12-16H,11H2,1-2H3,(H,34,35,36).

What are the key properties of 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2310.39 g/mol, XLogP of 21.73, 25 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide;N-[4-methyl-3-[2-[1-methyl-2-(5-methyl-1H-imidazol-2-yl)imidazol-4-yl]ethynyl]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[6-(4-methyl-3H-pyrrol-2-yl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161181830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).