3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide

C106H84F12N22O4 — CID 158819937

About 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide

3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide (PubChem CID 158819937) has the molecular formula C106H84F12N22O4 and a molecular weight of 1957.96 g/mol. Its IUPAC name is 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide.

Molecular Properties

• Compound Name: 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide
• PubChem CID: 158819937
• Molecular Formula: C106H84F12N22O4
• Molecular Weight: 1957.96 g/mol
• Exact Mass: 1956.69
• IUPAC Name: 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide
• SMILES: Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(NC3=NCCN3)cccn12.Cc1ccc(C(=O)Cc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(N=C(N)N)cccn12.[H]/N=C(\N)Cc1cnc(CC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C30H26F3N3O.C27H21F3N6O.C25H19F3N6O.C24H18F3N7O/c1-21-7-9-24(18-23(21)11-12-26-19-34-29-6-2-3-15-36(26)29)28(37)17-22-8-10-25(20-35-13-4-5-14-35)27(16-22)30(31,32)33;1-17-4-5-19(24(37)15-21-14-20(8-9-31-21)27(28,29)30)13-18(17)6-7-22-16-34-25-23(3-2-12-36(22)25)35-26-32-10-11-33-26;1-15-4-5-17(9-16(15)6-7-20-14-32-24-3-2-8-33-34(20)24)22(35)12-19-11-21(25(26,27)28)18(13-31-19)10-23(29)30;1-14-4-5-16(22(35)33-20-12-17(8-9-30-20)24(25,26)27)11-15(14)6-7-18-13-31-21-19(32-23(28)29)3-2-10-34(18)21/h2-3,6-10,15-16,18-19H,4-5,13-14,17,20H2,1H3;2-5,8-9,12-14,16H,10-11,15H2,1H3,(H2,32,33,35);2-5,8-9,11,13-14H,10,12H2,1H3,(H3,29,30);2-5,8-13H,1H3,(H4,28,29,32)(H,30,33,35)
• InChIKey: IVSVQPVWRYWUHD-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 355.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1957.96
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide?

The IUPAC name of 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide (CID 158819937) is 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide.

What is the SMILES notation for 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide?

The canonical SMILES for 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide is Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(NC3=NCCN3)cccn12.Cc1ccc(C(=O)Cc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(N=C(N)N)cccn12.[H]/N=C(\N)Cc1cnc(CC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F.

What is the InChIKey of 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide?

The InChIKey is IVSVQPVWRYWUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O.C27H21F3N6O.C25H19F3N6O.C24H18F3N7O/c1-21-7-9-24(18-23(21)11-12-26-19-34-29-6-2-3-15-36(26)29)28(37)17-22-8-10-25(20-35-13-4-5-14-35)27(16-22)30(31,32)33;1-17-4-5-19(24(37)15-21-14-20(8-9-31-21)27(28,29)30)13-18(17)6-7-22-16-34-25-23(3-2-12-36(22)25)35-26-32-10-11-33-26;1-15-4-5-17(9-16(15)6-7-20-14-32-24-3-2-8-33-34(20)24)22(35)12-19-11-21(25(26,27)28)18(13-31-19)10-23(29)30;1-14-4-5-16(22(35)33-20-12-17(8-9-30-20)24(25,26)27)11-15(14)6-7-18-13-31-21-19(32-23(28)29)3-2-10-34(18)21/h2-3,6-10,15-16,18-19H,4-5,13-14,17,20H2,1H3;2-5,8-9,12-14,16H,10-11,15H2,1H3,(H2,32,33,35);2-5,8-9,11,13-14H,10,12H2,1H3,(H3,29,30);2-5,8-13H,1H3,(H4,28,29,32)(H,30,33,35).

What are the key properties of 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide?

3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide has a molecular weight of 1957.96 g/mol, XLogP of 17.70, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-[3-[2-[8-(4,5-dihydro-1H-imidazol-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[6-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-4-(trifluoromethyl)-3-pyridinyl]ethanimidamide is sourced from PubChem (CID 158819937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).