N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C19H18F2N6O3 — CID 23515460

IUPACN-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2cc(F)c(N3Cc4cn(CC#N)nc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H18F2N6O3/c1-11(28)23-6-14-9-27(19(29)30-14)13-4-15(20)18(16(21)5-13)25-7-12-8-26(3-2-22)24-17(12)10-25/h4-5,8,14H,3,6-7,9-10H2,1H3,(H,23,28)
InChIKeyKMWBTRQOWWHPOX-UHFFFAOYSA-N
MW416.39 g/mol
LogP1.67
Rot. Bonds5

About N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23515460) has the molecular formula C19H18F2N6O3 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID23515460
Molecular FormulaC19H18F2N6O3
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC NameN-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2cc(F)c(N3Cc4cn(CC#N)nc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H18F2N6O3/c1-11(28)23-6-14-9-27(19(29)30-14)13-4-15(20)18(16(21)5-13)25-7-12-8-26(3-2-22)24-17(12)10-25/h4-5,8,14H,3,6-7,9-10H2,1H3,(H,23,28)
InChIKeyKMWBTRQOWWHPOX-UHFFFAOYSA-N
XLogP1.67
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[3-[3-fluoro-4-(2-prop-2-ynyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23503618
N-[[2-oxo-3-[2,3,5-trifluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 89204437
3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 22505084
2-[5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl dihydrogen phosphate
CID 21354609
N-[[(5S)-3-[3-fluoro-4-[2-(phenylmethoxymethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10238856
methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 59996387
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
N-[[3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 135148499
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67499529
N-[[3-[3,5-difluoro-4-(6-oxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155327147

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23515460) is N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2cc(F)c(N3Cc4cn(CC#N)nc4C3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is KMWBTRQOWWHPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O3/c1-11(28)23-6-14-9-27(19(29)30-14)13-4-15(20)18(16(21)5-13)25-7-12-8-26(3-2-22)24-17(12)10-25/h4-5,8,14H,3,6-7,9-10H2,1H3,(H,23,28).
What are the key properties of N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 416.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[2-(cyanomethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23515460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).