N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C19H21FN6O5 — CID 44599797

IUPACN-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCC(n4cc([N+](=O)[O-])cn4)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H21FN6O5/c1-12(27)21-8-16-11-24(19(28)31-16)13-2-3-18(17(20)6-13)23-5-4-14(9-23)25-10-15(7-22-25)26(29)30/h2-3,6-7,10,14,16H,4-5,8-9,11H2,1H3,(H,21,27)/t14?,16-/m0/s1
InChIKeyDDAGDOKPDXJLNQ-WMCAAGNKSA-N
MW432.41 g/mol
LogP1.84
Rot. Bonds6

About N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 44599797) has the molecular formula C19H21FN6O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID44599797
Molecular FormulaC19H21FN6O5
Molecular Weight432.41 g/mol
Exact Mass432.16
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCC(n4cc([N+](=O)[O-])cn4)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H21FN6O5/c1-12(27)21-8-16-11-24(19(28)31-16)13-2-3-18(17(20)6-13)23-5-4-14(9-23)25-10-15(7-22-25)26(29)30/h2-3,6-7,10,14,16H,4-5,8-9,11H2,1H3,(H,21,27)/t14?,16-/m0/s1
InChIKeyDDAGDOKPDXJLNQ-WMCAAGNKSA-N
XLogP1.84
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-fluorophenyl)pyrazol-1-yl]pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44599151
N-[[(5S)-3-[3-fluoro-4-[3-(4-pyridin-4-ylpyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44600111
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-(5-nitropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57275013
N-[[(5S)-3-[3-fluoro-4-[(3S)-3-(4-nitro-1H-pyrazol-5-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67222949
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[(5S)-3-[3-fluoro-4-[(3S)-3-[3-(2-fluorophenyl)pyrazol-1-yl]pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44600753
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[3-[3-fluoro-4-[4-(1,3-oxazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67623432
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003
N-[[(5S)-3-[4-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 44599797) is N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCC(n4cc([N+](=O)[O-])cn4)C3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is DDAGDOKPDXJLNQ-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H21FN6O5/c1-12(27)21-8-16-11-24(19(28)31-16)13-2-3-18(17(20)6-13)23-5-4-14(9-23)25-10-15(7-22-25)26(29)30/h2-3,6-7,10,14,16H,4-5,8-9,11H2,1H3,(H,21,27)/t14?,16-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 432.41 g/mol, XLogP of 1.84, 6 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-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 44599797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).