N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide

C21H24F3N8O2+ — CID 163865243

About N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide

N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide (PubChem CID 163865243) has the molecular formula C21H24F3N8O2+ and a molecular weight of 477.47 g/mol. Its IUPAC name is N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide
• PubChem CID: 163865243
• Molecular Formula: C21H24F3N8O2+
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.20
• IUPAC Name: N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide
• SMILES: CNC(=O)/C(=N\CCC(F)(F)F)C(=CN)NC(=O)c1nc(C2CC2)ccc1Nc1cnc[nH+]c1
• InChI: InChI=1S/C21H23F3N8O2/c1-26-19(33)17(29-7-6-21(22,23)24)16(8-25)32-20(34)18-15(30-13-9-27-11-28-10-13)5-4-14(31-18)12-2-3-12/h4-5,8-12,30H,2-3,6-7,25H2,1H3,(H,26,33)(H,32,34)/p+1/b16-8?,29-17-
• InChIKey: SQWIZUSAGWLDKD-DXAWKXCRSA-O
• XLogP: 1.58
• TPSA: 148.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide?

The IUPAC name of N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide (CID 163865243) is N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide.

What is the SMILES notation for N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide?

The canonical SMILES for N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide is CNC(=O)/C(=N\CCC(F)(F)F)C(=CN)NC(=O)c1nc(C2CC2)ccc1Nc1cnc[nH+]c1.

What is the InChIKey of N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide?

The InChIKey is SQWIZUSAGWLDKD-DXAWKXCRSA-O. The full InChI is InChI=1S/C21H23F3N8O2/c1-26-19(33)17(29-7-6-21(22,23)24)16(8-25)32-20(34)18-15(30-13-9-27-11-28-10-13)5-4-14(31-18)12-2-3-12/h4-5,8-12,30H,2-3,6-7,25H2,1H3,(H,26,33)(H,32,34)/p+1/b16-8?,29-17-.

What are the key properties of N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide?

N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 163865243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).