N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C23H23F3N6O4 — CID 87227343

About N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 87227343) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
• PubChem CID: 87227343
• Molecular Formula: C23H23F3N6O4
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.17
• IUPAC Name: N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
• SMILES: CNC[C@@H](NC(=O)c1ccc(-c2cc(CNC(=O)c3ccnc(C(F)(F)F)n3)ccn2)o1)C(C)C=O
• InChI: InChI=1S/C23H23F3N6O4/c1-13(12-33)17(11-27-2)31-21(35)19-4-3-18(36-19)16-9-14(5-7-28-16)10-30-20(34)15-6-8-29-22(32-15)23(24,25)26/h3-9,12-13,17,27H,10-11H2,1-2H3,(H,30,34)(H,31,35)/t13?,17-/m1/s1
• InChIKey: UDPFVVYFDPQSJT-LRHAYUFXSA-N
• XLogP: 2.23
• TPSA: 139.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 87227343) is N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is CNC[C@@H](NC(=O)c1ccc(-c2cc(CNC(=O)c3ccnc(C(F)(F)F)n3)ccn2)o1)C(C)C=O.

What is the InChIKey of N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The InChIKey is UDPFVVYFDPQSJT-LRHAYUFXSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-13(12-33)17(11-27-2)31-21(35)19-4-3-18(36-19)16-9-14(5-7-28-16)10-30-20(34)15-6-8-29-22(32-15)23(24,25)26/h3-9,12-13,17,27H,10-11H2,1-2H3,(H,30,34)(H,31,35)/t13?,17-/m1/s1.

What are the key properties of N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[5-[[(2S)-3-methyl-1-(methylamino)-4-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 87227343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).