N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H18FN7O3 — CID 10182187

IUPACN-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-n3cc4cnc(-c5cnccn5)nc4c3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H18FN7O3/c1-13(31)26-8-16-11-30(22(32)33-16)15-2-3-20(17(23)6-15)29-10-14-7-27-21(28-19(14)12-29)18-9-24-4-5-25-18/h2-7,9-10,12,16H,8,11H2,1H3,(H,26,31)/t16-/m0/s1
InChIKeyFKLICRNRJSJQQH-INIZCTEOSA-N
MW447.43 g/mol
LogP2.48
Rot. Bonds5

About N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10182187) has the molecular formula C22H18FN7O3 and a molecular weight of 447.43 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10182187
Molecular FormulaC22H18FN7O3
Molecular Weight447.43 g/mol
Exact Mass447.15
IUPAC NameN-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-n3cc4cnc(-c5cnccn5)nc4c3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H18FN7O3/c1-13(31)26-8-16-11-30(22(32)33-16)15-2-3-20(17(23)6-15)29-10-14-7-27-21(28-19(14)12-29)18-9-24-4-5-25-18/h2-7,9-10,12,16H,8,11H2,1H3,(H,26,31)/t16-/m0/s1
InChIKeyFKLICRNRJSJQQH-INIZCTEOSA-N
XLogP2.48
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[3-(3-fluoro-4-pyrrolo[3,4-d]pyrimidin-6-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22087057
N-[[(5S)-3-[3-fluoro-4-[(3R)-3-(4-pyrazin-2-ylpyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67223461
N-[[(5S)-3-[3-fluoro-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58862063
N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10138651
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-[3-(5-acetyl-1,2-oxazol-3-yl)pyrrol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25050036
N-[[(5S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 158936286
N-[[(5S)-3-[4-(4-cyanoimidazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10497540
N-[[3-[4-(4-ethynylimidazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21255482
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[3-[3-fluoro-4-[4-[(pyrimidin-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18340258

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10182187) is N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-n3cc4cnc(-c5cnccn5)nc4c3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is FKLICRNRJSJQQH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18FN7O3/c1-13(31)26-8-16-11-30(22(32)33-16)15-2-3-20(17(23)6-15)29-10-14-7-27-21(28-19(14)12-29)18-9-24-4-5-25-18/h2-7,9-10,12,16H,8,11H2,1H3,(H,26,31)/t16-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 447.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-(2-pyrazin-2-ylpyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10182187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).