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

C19H21FN6O5 — CID 67222949

IUPACN-[[(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
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CC[C@H](c4[nH]ncc4[N+](=O)[O-])C3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H21FN6O5/c1-11(27)21-7-14-10-25(19(28)31-14)13-2-3-16(15(20)6-13)24-5-4-12(9-24)18-17(26(29)30)8-22-23-18/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3,(H,21,27)(H,22,23)/t12-,14-/m0/s1
InChIKeyOEQPAQJTNXKXBT-JSGCOSHPSA-N
MW432.41 g/mol
LogP1.91
Rot. Bonds6

About 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

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 (PubChem CID 67222949) has the molecular formula C19H21FN6O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID67222949
Molecular FormulaC19H21FN6O5
Molecular Weight432.41 g/mol
Exact Mass432.16
IUPAC NameN-[[(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
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CC[C@H](c4[nH]ncc4[N+](=O)[O-])C3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H21FN6O5/c1-11(27)21-7-14-10-25(19(28)31-14)13-2-3-16(15(20)6-13)24-5-4-12(9-24)18-17(26(29)30)8-22-23-18/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3,(H,21,27)(H,22,23)/t12-,14-/m0/s1
InChIKeyOEQPAQJTNXKXBT-JSGCOSHPSA-N
XLogP1.91
TPSA133.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[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-[3-(4-nitropyrazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44599797
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-[[3-[3-fluoro-4-[4-(2H-triazol-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 174419361
N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11167106
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-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
N-[[3-[4-(3-cyanopyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67132306
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-[[3-[3-fluoro-4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67629593
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@H]1CN(c2ccc(N3CC[C@H](c4[nH]ncc4[N+](=O)[O-])C3)c(F)c2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is OEQPAQJTNXKXBT-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H21FN6O5/c1-11(27)21-7-14-10-25(19(28)31-14)13-2-3-16(15(20)6-13)24-5-4-12(9-24)18-17(26(29)30)8-22-23-18/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3,(H,21,27)(H,22,23)/t12-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.41 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67222949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).