N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C24H19F3N6O4 — CID 117078220

About N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117078220) has the molecular formula C24H19F3N6O4 and a molecular weight of 512.45 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117078220
• Molecular Formula: C24H19F3N6O4
• Molecular Weight: 512.45 g/mol
• Exact Mass: 512.14
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CNC(=O)c2cnc3cc(-c4ncnc5[nH]ccc45)ccn23)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H18N6O2.C2HF3O2/c1-30-16-4-2-3-14(9-16)11-25-22(29)18-12-24-19-10-15(6-8-28(18)19)20-17-5-7-23-21(17)27-13-26-20;3-2(4,5)1(6)7/h2-10,12-13H,11H2,1H3,(H,25,29)(H,23,26,27);(H,6,7)
• InChIKey: MBKIIGUSBTTYFG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 134.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117078220) is N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)c2cnc3cc(-c4ncnc5[nH]ccc45)ccn23)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MBKIIGUSBTTYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2.C2HF3O2/c1-30-16-4-2-3-14(9-16)11-25-22(29)18-12-24-19-10-15(6-8-28(18)19)20-17-5-7-23-21(17)27-13-26-20;3-2(4,5)1(6)7/h2-10,12-13H,11H2,1H3,(H,25,29)(H,23,26,27);(H,6,7).

What are the key properties of N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 512.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).