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

C41H42F3N9O2 — CID 71699447

IUPAC(5R)-3-[4-[4-[[1-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1F
InChIInChI=1S/C41H42F3N9O2/c1-26(2)28-5-7-29(8-6-28)39-17-30(27(3)53(39)38-11-9-31(42)18-34(38)43)21-49-13-15-50(16-14-49)37-12-10-32(19-35(37)44)52-23-33(55-41(52)54)22-51-24-36(46-47-51)40-20-45-25-48(40)4/h5-12,17-20,24-26,33H,13-16,21-23H2,1-4H3/t33-/m0/s1
InChIKeyIOANVWASYLHJSU-XIFFEERXSA-N
MW749.84 g/mol
LogP7.33
Rot. Bonds10

About (5R)-3-[4-[4-[[1-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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 71699447) has the molecular formula C41H42F3N9O2 and a molecular weight of 749.84 g/mol. Its IUPAC name is (5R)-3-[4-[4-[[1-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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 CID71699447
Molecular FormulaC41H42F3N9O2
Molecular Weight749.84 g/mol
Exact Mass749.34
IUPAC Name(5R)-3-[4-[4-[[1-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1F
InChIInChI=1S/C41H42F3N9O2/c1-26(2)28-5-7-29(8-6-28)39-17-30(27(3)53(39)38-11-9-31(42)18-34(38)43)21-49-13-15-50(16-14-49)37-12-10-32(19-35(37)44)52-23-33(55-41(52)54)22-51-24-36(46-47-51)40-20-45-25-48(40)4/h5-12,17-20,24-26,33H,13-16,21-23H2,1-4H3/t33-/m0/s1
InChIKeyIOANVWASYLHJSU-XIFFEERXSA-N
XLogP7.33
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.84
LogP ≤ 57.33
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-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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 71699447) is (5R)-3-[4-[4-[[1-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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 Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1F.
What is the InChIKey of (5R)-3-[4-[4-[[1-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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 IOANVWASYLHJSU-XIFFEERXSA-N. The full InChI is InChI=1S/C41H42F3N9O2/c1-26(2)28-5-7-29(8-6-28)39-17-30(27(3)53(39)38-11-9-31(42)18-34(38)43)21-49-13-15-50(16-14-49)37-12-10-32(19-35(37)44)52-23-33(55-41(52)54)22-51-24-36(46-47-51)40-20-45-25-48(40)4/h5-12,17-20,24-26,33H,13-16,21-23H2,1-4H3/t33-/m0/s1.
What are the key properties of (5R)-3-[4-[4-[[1-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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 749.84 g/mol, XLogP of 7.33, 10 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-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)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 71699447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).