(E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid

C26H31F3N4O3 — CID 67400803

About (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid

(E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 67400803) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67400803
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(NC(=O)/C=C/c2cccnc2)ccc1N1CCC(N2CCCC2C)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30N4O.C2HF3O2/c1-18-15-21(26-24(29)10-7-20-6-3-12-25-16-20)8-9-23(18)27-14-11-22(17-27)28-13-4-5-19(28)2;3-2(4,5)1(6)7/h3,6-10,12,15-16,19,22H,4-5,11,13-14,17H2,1-2H3,(H,26,29);(H,6,7)/b10-7+
• InChIKey: HLEDCCQJKYEJKO-HCUGZAAXSA-N
• XLogP: 4.74
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid (CID 67400803) is (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)/C=C/c2cccnc2)ccc1N1CCC(N2CCCC2C)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is HLEDCCQJKYEJKO-HCUGZAAXSA-N. The full InChI is InChI=1S/C24H30N4O.C2HF3O2/c1-18-15-21(26-24(29)10-7-20-6-3-12-25-16-20)8-9-23(18)27-14-11-22(17-27)28-13-4-5-19(28)2;3-2(4,5)1(6)7/h3,6-10,12,15-16,19,22H,4-5,11,13-14,17H2,1-2H3,(H,26,29);(H,6,7)/b10-7+;.

What are the key properties of (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid?

(E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67400803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).