N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H27FN6O3 — CID 10194784

IUPACN-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCN(C)C)nc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H27FN6O3/c1-14(29)23-9-17-12-28(21(30)31-17)16-4-5-20(18(22)8-16)26-10-15-11-27(7-6-25(2)3)24-19(15)13-26/h4-5,8,11,17H,6-7,9-10,12-13H2,1-3H3,(H,23,29)/t17-/m0/s1
InChIKeyOQKJYYGCTLSTPS-KRWDZBQOSA-N
MW430.48 g/mol
LogP1.57
Rot. Bonds7

About N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10194784) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10194784
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC NameN-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCN(C)C)nc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H27FN6O3/c1-14(29)23-9-17-12-28(21(30)31-17)16-4-5-20(18(22)8-16)26-10-15-11-27(7-6-25(2)3)24-19(15)13-26/h4-5,8,11,17H,6-7,9-10,12-13H2,1-3H3,(H,23,29)/t17-/m0/s1
InChIKeyOQKJYYGCTLSTPS-KRWDZBQOSA-N
XLogP1.57
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Rwj-416457
CID 15984076
3-[2-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16188420
3-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16189204
N-[[(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71477479
N-[[(5S)-3-[4-(4-cyanopyrazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10337481
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-methoxyiminomethyl]triazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10714536
N-[[(5S)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10757894
N-[[(5S)-3-[3-fluoro-4-(4-iodopyrazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10503437
1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazole-4-carboxamide
CID 10523491
N-[[(5S)-3-[3-fluoro-4-[4-(2-trimethylsilylethynyl)pyrazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10525860
tert-butyl N-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrazol-4-yl]carbamate
CID 10550733
N-[[(5S)-3-[4-(3-cyanopyrazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10593461

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10194784) is N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCN(C)C)nc4C3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is OQKJYYGCTLSTPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-14(29)23-9-17-12-28(21(30)31-17)16-4-5-20(18(22)8-16)26-10-15-11-27(7-6-25(2)3)24-19(15)13-26/h4-5,8,11,17H,6-7,9-10,12-13H2,1-3H3,(H,23,29)/t17-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 430.48 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[2-[2-(dimethylamino)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10194784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).