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

C38H35F4N9O2 — CID 71699448

IUPAC(5R)-3-[4-[4-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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(F)cc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C38H35F4N9O2/c1-24-25(15-36(31-9-5-27(40)16-32(31)41)51(24)28-6-3-26(39)4-7-28)19-47-11-13-48(14-12-47)35-10-8-29(17-33(35)42)50-21-30(53-38(50)52)20-49-22-34(44-45-49)37-18-43-23-46(37)2/h3-10,15-18,22-23,30H,11-14,19-21H2,1-2H3/t30-/m0/s1
InChIKeyCRIWRKJJCGNXQP-PMERELPUSA-N
MW725.75 g/mol
LogP6.35
Rot. Bonds9

About (5R)-3-[4-[4-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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 71699448) has the molecular formula C38H35F4N9O2 and a molecular weight of 725.75 g/mol. Its IUPAC name is (5R)-3-[4-[4-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID71699448
Molecular FormulaC38H35F4N9O2
Molecular Weight725.75 g/mol
Exact Mass725.28
IUPAC Name(5R)-3-[4-[4-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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(F)cc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C38H35F4N9O2/c1-24-25(15-36(31-9-5-27(40)16-32(31)41)51(24)28-6-3-26(39)4-7-28)19-47-11-13-48(14-12-47)35-10-8-29(17-33(35)42)50-21-30(53-38(50)52)20-49-22-34(44-45-49)37-18-43-23-46(37)2/h3-10,15-18,22-23,30H,11-14,19-21H2,1-2H3/t30-/m0/s1
InChIKeyCRIWRKJJCGNXQP-PMERELPUSA-N
XLogP6.35
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.75
LogP ≤ 56.35
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-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 71699448) is (5R)-3-[4-[4-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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(F)cc2F)n1-c1ccc(F)cc1.
What is the InChIKey of (5R)-3-[4-[4-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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 CRIWRKJJCGNXQP-PMERELPUSA-N. The full InChI is InChI=1S/C38H35F4N9O2/c1-24-25(15-36(31-9-5-27(40)16-32(31)41)51(24)28-6-3-26(39)4-7-28)19-47-11-13-48(14-12-47)35-10-8-29(17-33(35)42)50-21-30(53-38(50)52)20-49-22-34(44-45-49)37-18-43-23-46(37)2/h3-10,15-18,22-23,30H,11-14,19-21H2,1-2H3/t30-/m0/s1.
What are the key properties of (5R)-3-[4-[4-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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 725.75 g/mol, XLogP of 6.35, 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-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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 71699448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).