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

C39H39F2N9O2 — CID 71699531

IUPAC(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-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)cc1
InChIInChI=1S/C39H39F2N9O2/c1-26-6-4-5-7-33(26)37-18-28(27(2)50(37)30-10-8-29(40)9-11-30)21-46-14-16-47(17-15-46)36-13-12-31(19-34(36)41)49-23-32(52-39(49)51)22-48-24-35(43-44-48)38-20-42-25-45(38)3/h4-13,18-20,24-25,32H,14-17,21-23H2,1-3H3/t32-/m0/s1
InChIKeyJYQFTMLFIBFRTD-YTTGMZPUSA-N
MW703.80 g/mol
LogP6.38
Rot. Bonds9

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

(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 71699531) has the molecular formula C39H39F2N9O2 and a molecular weight of 703.80 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID71699531
Molecular FormulaC39H39F2N9O2
Molecular Weight703.80 g/mol
Exact Mass703.32
IUPAC Name(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-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)cc1
InChIInChI=1S/C39H39F2N9O2/c1-26-6-4-5-7-33(26)37-18-28(27(2)50(37)30-10-8-29(40)9-11-30)21-46-14-16-47(17-15-46)36-13-12-31(19-34(36)41)49-23-32(52-39(49)51)22-48-24-35(43-44-48)38-20-42-25-45(38)3/h4-13,18-20,24-25,32H,14-17,21-23H2,1-3H3/t32-/m0/s1
InChIKeyJYQFTMLFIBFRTD-YTTGMZPUSA-N
XLogP6.38
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.80
LogP ≤ 56.38
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-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 71699531) is (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-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)cc1.
What is the InChIKey of (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is JYQFTMLFIBFRTD-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H39F2N9O2/c1-26-6-4-5-7-33(26)37-18-28(27(2)50(37)30-10-8-29(40)9-11-30)21-46-14-16-47(17-15-46)36-13-12-31(19-34(36)41)49-23-32(52-39(49)51)22-48-24-35(43-44-48)38-20-42-25-45(38)3/h4-13,18-20,24-25,32H,14-17,21-23H2,1-3H3/t32-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 703.80 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71699531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).