2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide

C26H22F2N4O4 — CID 155414156

IUPAC2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
SMILESCn1cc(-c2noc3cc(N4C(=O)CC(NC(=O)C(C)(F)F)C4c4ccccc4)ccc23)ccc1=O
InChIInChI=1S/C26H22F2N4O4/c1-26(27,28)25(35)29-19-13-22(34)32(24(19)15-6-4-3-5-7-15)17-9-10-18-20(12-17)36-30-23(18)16-8-11-21(33)31(2)14-16/h3-12,14,19,24H,13H2,1-2H3,(H,29,35)
InChIKeyNYAIGLYMVUWNRW-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.81
Rot. Bonds5

About 2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide

2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide (PubChem CID 155414156) has the molecular formula C26H22F2N4O4 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
PubChem CID155414156
Molecular FormulaC26H22F2N4O4
Molecular Weight492.48 g/mol
Exact Mass492.16
IUPAC Name2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
SMILESCn1cc(-c2noc3cc(N4C(=O)CC(NC(=O)C(C)(F)F)C4c4ccccc4)ccc23)ccc1=O
InChIInChI=1S/C26H22F2N4O4/c1-26(27,28)25(35)29-19-13-22(34)32(24(19)15-6-4-3-5-7-15)17-9-10-18-20(12-17)36-30-23(18)16-8-11-21(33)31(2)14-16/h3-12,14,19,24H,13H2,1-2H3,(H,29,35)
InChIKeyNYAIGLYMVUWNRW-UHFFFAOYSA-N
XLogP3.81
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide (CID 155414156) is 2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide is Cn1cc(-c2noc3cc(N4C(=O)CC(NC(=O)C(C)(F)F)C4c4ccccc4)ccc23)ccc1=O.
What is the InChIKey of 2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
The InChIKey is NYAIGLYMVUWNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O4/c1-26(27,28)25(35)29-19-13-22(34)32(24(19)15-6-4-3-5-7-15)17-9-10-18-20(12-17)36-30-23(18)16-8-11-21(33)31(2)14-16/h3-12,14,19,24H,13H2,1-2H3,(H,29,35).
What are the key properties of 2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide has a molecular weight of 492.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 155414156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).