N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide

C26H27F3N8O5 — CID 58459640

IUPACN-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1F)C(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4cc(CO)nn4)OC3=O)cc2F)CC1
InChIInChI=1S/C26H27F3N8O5/c1-15(31-24(39)19-3-2-4-30-23(19)29)25(40)35-7-5-34(6-8-35)22-20(27)9-17(10-21(22)28)37-13-18(42-26(37)41)12-36-11-16(14-38)32-33-36/h2-4,9-11,15,18,38H,5-8,12-14H2,1H3,(H,31,39)/t15-,18-/m0/s1
InChIKeyKNUDARWZRKYSCR-YJBOKZPZSA-N
MW588.55 g/mol
LogP1.08
Rot. Bonds8

About N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide

N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide (PubChem CID 58459640) has the molecular formula C26H27F3N8O5 and a molecular weight of 588.55 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide
PubChem CID58459640
Molecular FormulaC26H27F3N8O5
Molecular Weight588.55 g/mol
Exact Mass588.21
IUPAC NameN-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1F)C(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4cc(CO)nn4)OC3=O)cc2F)CC1
InChIInChI=1S/C26H27F3N8O5/c1-15(31-24(39)19-3-2-4-30-23(19)29)25(40)35-7-5-34(6-8-35)22-20(27)9-17(10-21(22)28)37-13-18(42-26(37)41)12-36-11-16(14-38)32-33-36/h2-4,9-11,15,18,38H,5-8,12-14H2,1H3,(H,31,39)/t15-,18-/m0/s1
InChIKeyKNUDARWZRKYSCR-YJBOKZPZSA-N
XLogP1.08
TPSA146.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.55
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide (CID 58459640) is N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide is C[C@H](NC(=O)c1cccnc1F)C(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4cc(CO)nn4)OC3=O)cc2F)CC1.
What is the InChIKey of N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide?
The InChIKey is KNUDARWZRKYSCR-YJBOKZPZSA-N. The full InChI is InChI=1S/C26H27F3N8O5/c1-15(31-24(39)19-3-2-4-30-23(19)29)25(40)35-7-5-34(6-8-35)22-20(27)9-17(10-21(22)28)37-13-18(42-26(37)41)12-36-11-16(14-38)32-33-36/h2-4,9-11,15,18,38H,5-8,12-14H2,1H3,(H,31,39)/t15-,18-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide?
N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide has a molecular weight of 588.55 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 58459640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).