1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate

C61H57F2N11O9 — CID 157407724

About 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate

1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate (PubChem CID 157407724) has the molecular formula C61H57F2N11O9 and a molecular weight of 1126.19 g/mol. Its IUPAC name is 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate.

Molecular Properties

• Compound Name: 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate
• PubChem CID: 157407724
• Molecular Formula: C61H57F2N11O9
• Molecular Weight: 1126.19 g/mol
• Exact Mass: 1125.43
• IUPAC Name: 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(OC)c(F)c2CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)cc1.COC(=O)c1ccc(-c2ccc(OC)c(F)c2CN)cc1.O=C(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1
• InChI: InChI=1S/C31H28FN5O4.C16H16FNO3.C14H13N5O2/c1-40-28-13-11-24(20-5-7-21(8-6-20)31(39)41-2)25(30(28)32)10-12-27(38)26-18-37(35-34-26)17-23-16-36-15-22(19-3-4-19)9-14-29(36)33-23;1-20-14-8-7-12(13(9-18)15(14)17)10-3-5-11(6-4-10)16(19)21-2;20-14(21)12-8-19(17-16-12)7-11-6-18-5-10(9-1-2-9)3-4-13(18)15-11/h5-9,11,13-16,18-19H,3-4,10,12,17H2,1-2H3;3-8H,9,18H2,1-2H3;3-6,8-9H,1-2,7H2,(H,20,21)
• InChIKey: BNXNJBULDRPSDI-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 247.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.19
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate?

The IUPAC name of 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate (CID 157407724) is 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate.

What is the SMILES notation for 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate?

The canonical SMILES for 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate is COC(=O)c1ccc(-c2ccc(OC)c(F)c2CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)cc1.COC(=O)c1ccc(-c2ccc(OC)c(F)c2CN)cc1.O=C(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.

What is the InChIKey of 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate?

The InChIKey is BNXNJBULDRPSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O4.C16H16FNO3.C14H13N5O2/c1-40-28-13-11-24(20-5-7-21(8-6-20)31(39)41-2)25(30(28)32)10-12-27(38)26-18-37(35-34-26)17-23-16-36-15-22(19-3-4-19)9-14-29(36)33-23;1-20-14-8-7-12(13(9-18)15(14)17)10-3-5-11(6-4-10)16(19)21-2;20-14(21)12-8-19(17-16-12)7-11-6-18-5-10(9-1-2-9)3-4-13(18)15-11/h5-9,11,13-16,18-19H,3-4,10,12,17H2,1-2H3;3-8H,9,18H2,1-2H3;3-6,8-9H,1-2,7H2,(H,20,21).

What are the key properties of 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate?

1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate has a molecular weight of 1126.19 g/mol, XLogP of 9.56, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;methyl 4-[2-(aminomethyl)-3-fluoro-4-methoxyphenyl]benzoate;methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate is sourced from PubChem (CID 157407724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).