2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride

C28H33F4N5O3 — CID 142607923

IUPAC2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride
SMILESCC.F.[H]/N=C/c1cc(N2C(=O)C[C@@H](NC(=O)C(C)(F)F)[C@@H]2c2ccc(F)cc2)ccc1Nc1ccc(=O)n(C)c1.[H][H]
InChIInChI=1S/C26H24F3N5O3.C2H6.FH.H2/c1-26(28,29)25(37)32-21-12-23(36)34(24(21)15-3-5-17(27)6-4-15)19-8-9-20(16(11-19)13-30)31-18-7-10-22(35)33(2)14-18;1-2;;/h3-11,13-14,21,24,30-31H,12H2,1-2H3,(H,32,37);1-2H3;2*1H/b30-13+;;;/t21-,24+;;;/m1.../s1
InChIKeyVBBWDSHSLHAIIU-RBTHUSBYSA-N
MW563.60 g/mol
LogP5.31
Rot. Bonds7

About 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride

2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride (PubChem CID 142607923) has the molecular formula C28H33F4N5O3 and a molecular weight of 563.60 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride.

Molecular Properties

Compound Name2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride
PubChem CID142607923
Molecular FormulaC28H33F4N5O3
Molecular Weight563.60 g/mol
Exact Mass563.25
IUPAC Name2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride
SMILESCC.F.[H]/N=C/c1cc(N2C(=O)C[C@@H](NC(=O)C(C)(F)F)[C@@H]2c2ccc(F)cc2)ccc1Nc1ccc(=O)n(C)c1.[H][H]
InChIInChI=1S/C26H24F3N5O3.C2H6.FH.H2/c1-26(28,29)25(37)32-21-12-23(36)34(24(21)15-3-5-17(27)6-4-15)19-8-9-20(16(11-19)13-30)31-18-7-10-22(35)33(2)14-18;1-2;;/h3-11,13-14,21,24,30-31H,12H2,1-2H3,(H,32,37);1-2H3;2*1H/b30-13+;;;/t21-,24+;;;/m1.../s1
InChIKeyVBBWDSHSLHAIIU-RBTHUSBYSA-N
XLogP5.31
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride with MolForge

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]ethyl]pyridine-3-carboxamide
CID 124126383
US11319299, Example 237
CID 164607959
US11787780, Example 2
CID 167337319
US20250368634, Example 36
CID 170630289
US20250368634, Example 37
CID 176888733
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 3935840
N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-yl-5-(tetradecanoylamino)benzamide
CID 4395747
N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide
CID 10368183
5-[(3-fluorobenzoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 42755938
N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 53247135
N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 53247506
N-[2-[[(3R)-1-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57813953

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride?
The IUPAC name of 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride (CID 142607923) is 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride.
What is the SMILES notation for 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride?
The canonical SMILES for 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride is CC.F.[H]/N=C/c1cc(N2C(=O)C[C@@H](NC(=O)C(C)(F)F)[C@@H]2c2ccc(F)cc2)ccc1Nc1ccc(=O)n(C)c1.[H][H].
What is the InChIKey of 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride?
The InChIKey is VBBWDSHSLHAIIU-RBTHUSBYSA-N. The full InChI is InChI=1S/C26H24F3N5O3.C2H6.FH.H2/c1-26(28,29)25(37)32-21-12-23(36)34(24(21)15-3-5-17(27)6-4-15)19-8-9-20(16(11-19)13-30)31-18-7-10-22(35)33(2)14-18;1-2;;/h3-11,13-14,21,24,30-31H,12H2,1-2H3,(H,32,37);1-2H3;2*1H/b30-13+;;;/t21-,24+;;;/m1.../s1.
What are the key properties of 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride?
2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride has a molecular weight of 563.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride is sourced from PubChem (CID 142607923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).