N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

C26H26F3N7O2 — CID 143484192

About N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 143484192) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
• PubChem CID: 143484192
• Molecular Formula: C26H26F3N7O2
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
• SMILES: NC(=C/C(=N\c1ccc(NC(=O)c2ccc(=O)n(CCN3CCCC3)c2)nc1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C26H26F3N7O2/c27-26(28,29)22(14-21(30)18-4-3-9-31-15-18)33-20-6-7-23(32-16-20)34-25(38)19-5-8-24(37)36(17-19)13-12-35-10-1-2-11-35/h3-9,14-17H,1-2,10-13,30H2,(H,32,34,38)/b21-14?,33-22+
• InChIKey: OCHUUXZRHSEWQF-XLWYZXBNSA-N
• XLogP: 3.62
• TPSA: 118.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide (CID 143484192) is N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide is NC(=C/C(=N\c1ccc(NC(=O)c2ccc(=O)n(CCN3CCCC3)c2)nc1)C(F)(F)F)c1cccnc1.

What is the InChIKey of N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?

The InChIKey is OCHUUXZRHSEWQF-XLWYZXBNSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c27-26(28,29)22(14-21(30)18-4-3-9-31-15-18)33-20-6-7-23(32-16-20)34-25(38)19-5-8-24(37)36(17-19)13-12-35-10-1-2-11-35/h3-9,14-17H,1-2,10-13,30H2,(H,32,34,38)/b21-14?,33-22+.

What are the key properties of N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?

N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 143484192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).