N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C31H28F6N4O7 — CID 53308715

About N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53308715) has the molecular formula C31H28F6N4O7 and a molecular weight of 682.57 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 53308715
• Molecular Formula: C31H28F6N4O7
• Molecular Weight: 682.57 g/mol
• Exact Mass: 682.19
• IUPAC Name: N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cccnc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26N4O3.2C2HF3O2/c1-27(2,3)30-25(32)24(21-8-5-15-29-18-21)31(26(33)23-9-6-16-34-23)22-12-10-19(11-13-22)20-7-4-14-28-17-20;2*3-2(4,5)1(6)7/h4-18,24H,1-3H3,(H,30,32);2*(H,6,7)
• InChIKey: QZHBTALKBOIURO-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 162.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.57
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 53308715) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cccnc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QZHBTALKBOIURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3.2C2HF3O2/c1-27(2,3)30-25(32)24(21-8-5-15-29-18-21)31(26(33)23-9-6-16-34-23)22-12-10-19(11-13-22)20-7-4-14-28-17-20;2*3-2(4,5)1(6)7/h4-18,24H,1-3H3,(H,30,32);2*(H,6,7).

What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 682.57 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53308715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).