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

C39H34F4N8O2 — CID 71699366

IUPAC(5R)-3-[4-[4-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[(4-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(F)cc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C39H34F4N8O2/c1-25-26(18-38(32-11-7-28(41)19-33(32)42)51(25)29-8-5-27(40)6-9-29)21-47-14-16-48(17-15-47)37-12-10-30(20-34(37)43)50-23-31(53-39(50)52)22-49-24-36(45-46-49)35-4-2-3-13-44-35/h2-13,18-20,24,31H,14-17,21-23H2,1H3/t31-/m0/s1
InChIKeyGGEJLTWTGNPFFA-HKBQPEDESA-N
MW722.75 g/mol
LogP7.01
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-pyridin-2-yltriazol-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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 71699366) has the molecular formula C39H34F4N8O2 and a molecular weight of 722.75 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-pyridin-2-yltriazol-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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID71699366
Molecular FormulaC39H34F4N8O2
Molecular Weight722.75 g/mol
Exact Mass722.27
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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(F)cc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C39H34F4N8O2/c1-25-26(18-38(32-11-7-28(41)19-33(32)42)51(25)29-8-5-27(40)6-9-29)21-47-14-16-48(17-15-47)37-12-10-30(20-34(37)43)50-23-31(53-39(50)52)22-49-24-36(45-46-49)35-4-2-3-13-44-35/h2-13,18-20,24,31H,14-17,21-23H2,1H3/t31-/m0/s1
InChIKeyGGEJLTWTGNPFFA-HKBQPEDESA-N
XLogP7.01
TPSA84.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.75
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-pyridin-2-yltriazol-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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (CID 71699366) is (5R)-3-[4-[4-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[(4-pyridin-2-yltriazol-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-pyridin-2-yltriazol-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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is GGEJLTWTGNPFFA-HKBQPEDESA-N. The full InChI is InChI=1S/C39H34F4N8O2/c1-25-26(18-38(32-11-7-28(41)19-33(32)42)51(25)29-8-5-27(40)6-9-29)21-47-14-16-48(17-15-47)37-12-10-30(20-34(37)43)50-23-31(53-39(50)52)22-49-24-36(45-46-49)35-4-2-3-13-44-35/h2-13,18-20,24,31H,14-17,21-23H2,1H3/t31-/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-pyridin-2-yltriazol-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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 722.75 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71699366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).