N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C36H40F3N9O2 — CID 145165607

About N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 145165607) has the molecular formula C36H40F3N9O2 and a molecular weight of 687.77 g/mol. Its IUPAC name is N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• PubChem CID: 145165607
• Molecular Formula: C36H40F3N9O2
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.33
• IUPAC Name: N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• SMILES: [H]/N=C(\c1cc(N(CC)C(=O)C2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C36H40F3N9O2/c1-3-48(27-8-9-31(40)28(18-27)33(41)29-19-44-14-10-30(29)36(37,38)39)35(50)26-11-15-46(20-26)21-32(49)47-16-12-24(13-17-47)23-4-6-25(7-5-23)34(42)45-22-43-2/h4-10,12,14,18-19,22,26,41H,3,11,13,15-17,20-21,40H2,1-2H3,(H2,42,43,45)/b41-33+
• InChIKey: KGAUPCOCTTYPTJ-ZSJGZSGZSA-N
• XLogP: 4.45
• TPSA: 157.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 145165607) is N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is [H]/N=C(\c1cc(N(CC)C(=O)C2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N)c1cnccc1C(F)(F)F.

What is the InChIKey of N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The InChIKey is KGAUPCOCTTYPTJ-ZSJGZSGZSA-N. The full InChI is InChI=1S/C36H40F3N9O2/c1-3-48(27-8-9-31(40)28(18-27)33(41)29-19-44-14-10-30(29)36(37,38)39)35(50)26-11-15-46(20-26)21-32(49)47-16-12-24(13-17-47)23-4-6-25(7-5-23)34(42)45-22-43-2/h4-10,12,14,18-19,22,26,41H,3,11,13,15-17,20-21,40H2,1-2H3,(H2,42,43,45)/b41-33+.

What are the key properties of N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 687.77 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 145165607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).