(5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one

C39H38F3N9O2 — CID 71699449

IUPAC(5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCc1ccccc1-c1cc(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)c(C)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C39H38F3N9O2/c1-25-6-4-5-7-31(25)37-16-27(26(2)51(37)29-8-10-32(40)33(41)18-29)20-47-12-14-48(15-13-47)36-11-9-28(17-34(36)42)50-22-30(53-39(50)52)21-49-23-35(44-45-49)38-19-43-24-46(38)3/h4-11,16-19,23-24,30H,12-15,20-22H2,1-3H3/t30-/m0/s1
InChIKeySERLRJCABDOLJL-PMERELPUSA-N
MW721.79 g/mol
LogP6.52
Rot. Bonds9

About (5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one

(5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 71699449) has the molecular formula C39H38F3N9O2 and a molecular weight of 721.79 g/mol. Its IUPAC name is (5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID71699449
Molecular FormulaC39H38F3N9O2
Molecular Weight721.79 g/mol
Exact Mass721.31
IUPAC Name(5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCc1ccccc1-c1cc(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)c(C)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C39H38F3N9O2/c1-25-6-4-5-7-31(25)37-16-27(26(2)51(37)29-8-10-32(40)33(41)18-29)20-47-12-14-48(15-13-47)36-11-9-28(17-34(36)42)50-22-30(53-39(50)52)21-49-23-35(44-45-49)38-19-43-24-46(38)3/h4-11,16-19,23-24,30H,12-15,20-22H2,1-3H3/t30-/m0/s1
InChIKeySERLRJCABDOLJL-PMERELPUSA-N
XLogP6.52
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.79
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 71699449) is (5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is Cc1ccccc1-c1cc(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)c(C)n1-c1ccc(F)c(F)c1.
What is the InChIKey of (5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is SERLRJCABDOLJL-PMERELPUSA-N. The full InChI is InChI=1S/C39H38F3N9O2/c1-25-6-4-5-7-31(25)37-16-27(26(2)51(37)29-8-10-32(40)33(41)18-29)20-47-12-14-48(15-13-47)36-11-9-28(17-34(36)42)50-22-30(53-39(50)52)21-49-23-35(44-45-49)38-19-43-24-46(38)3/h4-11,16-19,23-24,30H,12-15,20-22H2,1-3H3/t30-/m0/s1.
What are the key properties of (5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
(5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 721.79 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[4-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71699449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).