N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H22FN7O3 — CID 56599553

IUPACN-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)[nH]3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN7O3/c1-12(29)23-10-16-11-28(20(30)31-16)15-3-4-17(18(21)6-15)19-5-2-13(25-19)7-22-8-14-9-24-27-26-14/h2-6,9,16,22,25H,7-8,10-11H2,1H3,(H,23,29)(H,24,26,27)/t16-/m0/s1
InChIKeyJNBPZPQYKDMODH-INIZCTEOSA-N
MW427.44 g/mol
LogP1.69
Rot. Bonds8

About N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 56599553) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID56599553
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)[nH]3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN7O3/c1-12(29)23-10-16-11-28(20(30)31-16)15-3-4-17(18(21)6-15)19-5-2-13(25-19)7-22-8-14-9-24-27-26-14/h2-6,9,16,22,25H,7-8,10-11H2,1H3,(H,23,29)(H,24,26,27)/t16-/m0/s1
InChIKeyJNBPZPQYKDMODH-INIZCTEOSA-N
XLogP1.69
TPSA128.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11430579
N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66883412
N-[[(5S)-3-[3-fluoro-4-[4-[[3-(2H-triazol-4-yl)propylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11385780
N-[[(5S)-3-[3-fluoro-4-[4-[5-(2H-triazol-4-yl)pentyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58045452
N-[[3-[3-fluoro-4-[6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274157
N-[[(5S)-3-[3-fluoro-4-[6-[(1,2-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404023
N-[[(5S)-3-[3-fluoro-4-[4-[[[(1R)-1-(2H-triazol-4-yl)ethyl]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66885183
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-[[3-[4-[2,3-difluoro-4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404268
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide
CID 89217947
N-[[3-[3-fluoro-4-(3-fluorophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142987396

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 56599553) is N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)[nH]3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is JNBPZPQYKDMODH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-12(29)23-10-16-11-28(20(30)31-16)15-3-4-17(18(21)6-15)19-5-2-13(25-19)7-22-8-14-9-24-27-26-14/h2-6,9,16,22,25H,7-8,10-11H2,1H3,(H,23,29)(H,24,26,27)/t16-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 427.44 g/mol, XLogP of 1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 56599553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).