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

C28H32F2N6O5 — CID 154422163

IUPAC4-[[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
SMILESCC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NCC(=O)C(F)(F)C(=O)NCCC2(C(C)C)C=CC=CN2)c1=O
InChIInChI=1S/C28H32F2N6O5/c1-18(2)27(11-7-8-13-34-27)12-14-31-26(41)28(29,30)22(38)16-32-23(39)17-36-24(20-9-5-4-6-10-20)33-15-21(25(36)40)35-19(3)37/h4-11,13,15,18,34H,12,14,16-17H2,1-3H3,(H,31,41)(H,32,39)(H,35,37)
InChIKeyQOQIANWEOSUJDO-UHFFFAOYSA-N
MW570.60 g/mol
LogP1.76
Rot. Bonds12

About 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

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 (PubChem CID 154422163) has the molecular formula C28H32F2N6O5 and a molecular weight of 570.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID154422163
Molecular FormulaC28H32F2N6O5
Molecular Weight570.60 g/mol
Exact Mass570.24
IUPAC Name4-[[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
SMILESCC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NCC(=O)C(F)(F)C(=O)NCCC2(C(C)C)C=CC=CN2)c1=O
InChIInChI=1S/C28H32F2N6O5/c1-18(2)27(11-7-8-13-34-27)12-14-31-26(41)28(29,30)22(38)16-32-23(39)17-36-24(20-9-5-4-6-10-20)33-15-21(25(36)40)35-19(3)37/h4-11,13,15,18,34H,12,14,16-17H2,1-3H3,(H,31,41)(H,32,39)(H,35,37)
InChIKeyQOQIANWEOSUJDO-UHFFFAOYSA-N
XLogP1.76
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NCC(=O)C(F)(F)C(=O)NCCC2(C(C)C)C=CC=CN2)c1=O.
What is the InChIKey of 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?
The InChIKey is QOQIANWEOSUJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O5/c1-18(2)27(11-7-8-13-34-27)12-14-31-26(41)28(29,30)22(38)16-32-23(39)17-36-24(20-9-5-4-6-10-20)33-15-21(25(36)40)35-19(3)37/h4-11,13,15,18,34H,12,14,16-17H2,1-3H3,(H,31,41)(H,32,39)(H,35,37).
What are the key properties of 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?
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 has a molecular weight of 570.60 g/mol, XLogP of 1.76, 12 rotatable bonds, 4 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-3-oxo-N-[2-(2-propan-2-yl-1H-pyridin-2-yl)ethyl]butanamide is sourced from PubChem (CID 154422163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).