4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide

C30H26F3N5O4 — CID 10674707

IUPAC4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide
SMILESNc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIInChI=1S/C30H26F3N5O4/c31-22-13-11-21(12-14-22)27-35-17-23(34)28(41)38(27)18-25(39)37-24(15-19-7-3-1-4-8-19)26(40)30(32,33)29(42)36-16-20-9-5-2-6-10-20/h1-14,17,24H,15-16,18,34H2,(H,36,42)(H,37,39)
InChIKeyNUUCUHIHWIAZOY-UHFFFAOYSA-N
MW577.56 g/mol
LogP2.88
Rot. Bonds11

About 4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide

4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide (PubChem CID 10674707) has the molecular formula C30H26F3N5O4 and a molecular weight of 577.56 g/mol. Its IUPAC name is 4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide.

Molecular Properties

Compound Name4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide
PubChem CID10674707
Molecular FormulaC30H26F3N5O4
Molecular Weight577.56 g/mol
Exact Mass577.19
IUPAC Name4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide
SMILESNc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIInChI=1S/C30H26F3N5O4/c31-22-13-11-21(12-14-22)27-35-17-23(34)28(41)38(27)18-25(39)37-24(15-19-7-3-1-4-8-19)26(40)30(32,33)29(42)36-16-20-9-5-2-6-10-20/h1-14,17,24H,15-16,18,34H2,(H,36,42)(H,37,39)
InChIKeyNUUCUHIHWIAZOY-UHFFFAOYSA-N
XLogP2.88
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide?
The IUPAC name of 4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide (CID 10674707) is 4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide.
What is the SMILES notation for 4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide?
The canonical SMILES for 4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide is Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O.
What is the InChIKey of 4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide?
The InChIKey is NUUCUHIHWIAZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O4/c31-22-13-11-21(12-14-22)27-35-17-23(34)28(41)38(27)18-25(39)37-24(15-19-7-3-1-4-8-19)26(40)30(32,33)29(42)36-16-20-9-5-2-6-10-20/h1-14,17,24H,15-16,18,34H2,(H,36,42)(H,37,39).
What are the key properties of 4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide?
4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide has a molecular weight of 577.56 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 10674707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).