4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide

C28H30F2N6O5 — CID 19390802

IUPAC4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide
SMILESCC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)C(=O)NCCc2ccccn2)C(C)C)c1=O
InChIInChI=1S/C28H30F2N6O5/c1-17(2)23(24(39)28(29,30)27(41)32-14-12-20-11-7-8-13-31-20)35-22(38)16-36-25(19-9-5-4-6-10-19)33-15-21(26(36)40)34-18(3)37/h4-11,13,15,17,23H,12,14,16H2,1-3H3,(H,32,41)(H,34,37)(H,35,38)
InChIKeyPQYCECLIJAXREC-UHFFFAOYSA-N
MW568.58 g/mol
LogP1.97
Rot. Bonds12

About 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide

4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide (PubChem CID 19390802) has the molecular formula C28H30F2N6O5 and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide.

Molecular Properties

Compound Name4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide
PubChem CID19390802
Molecular FormulaC28H30F2N6O5
Molecular Weight568.58 g/mol
Exact Mass568.22
IUPAC Name4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide
SMILESCC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)C(=O)NCCc2ccccn2)C(C)C)c1=O
InChIInChI=1S/C28H30F2N6O5/c1-17(2)23(24(39)28(29,30)27(41)32-14-12-20-11-7-8-13-31-20)35-22(38)16-36-25(19-9-5-4-6-10-19)33-15-21(26(36)40)34-18(3)37/h4-11,13,15,17,23H,12,14,16H2,1-3H3,(H,32,41)(H,34,37)(H,35,38)
InChIKeyPQYCECLIJAXREC-UHFFFAOYSA-N
XLogP1.97
TPSA152.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide with MolForge

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Related Compounds

2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
CID 19695840
4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide
CID 19390780
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 19787919
methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate
CID 67883819
S-methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamothioate
CID 10435585
2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 67883796
pyridin-4-ylmethyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10347501
benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10415744
benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-3-oxo-N-[2-(2-propan-2-yl-1H-pyridin-2-yl)ethyl]butanamide
CID 154422163
2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 19787867

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide?
The IUPAC name of 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide (CID 19390802) is 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide.
What is the SMILES notation for 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide?
The canonical SMILES for 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide is CC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)C(=O)NCCc2ccccn2)C(C)C)c1=O.
What is the InChIKey of 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide?
The InChIKey is PQYCECLIJAXREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O5/c1-17(2)23(24(39)28(29,30)27(41)32-14-12-20-11-7-8-13-31-20)35-22(38)16-36-25(19-9-5-4-6-10-19)33-15-21(26(36)40)34-18(3)37/h4-11,13,15,17,23H,12,14,16H2,1-3H3,(H,32,41)(H,34,37)(H,35,38).
What are the key properties of 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide?
4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide has a molecular weight of 568.58 g/mol, XLogP of 1.97, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide is sourced from PubChem (CID 19390802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).