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

C40H37F3N8O2 — CID 71699367

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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCc1ccccc1-c1cc(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)c(C)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C40H37F3N8O2/c1-26-7-3-4-8-32(26)39-19-28(27(2)51(39)30-10-12-33(41)34(42)21-30)22-47-15-17-48(18-16-47)38-13-11-29(20-35(38)43)50-24-31(53-40(50)52)23-49-25-37(45-46-49)36-9-5-6-14-44-36/h3-14,19-21,25,31H,15-18,22-24H2,1-2H3/t31-/m0/s1
InChIKeyFTWBYAZPDFDNPB-HKBQPEDESA-N
MW718.78 g/mol
LogP7.18
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-pyridin-2-yltriazol-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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 71699367) has the molecular formula C40H37F3N8O2 and a molecular weight of 718.78 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-pyridin-2-yltriazol-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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID71699367
Molecular FormulaC40H37F3N8O2
Molecular Weight718.78 g/mol
Exact Mass718.30
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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCc1ccccc1-c1cc(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)c(C)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C40H37F3N8O2/c1-26-7-3-4-8-32(26)39-19-28(27(2)51(39)30-10-12-33(41)34(42)21-30)22-47-15-17-48(18-16-47)38-13-11-29(20-35(38)43)50-24-31(53-40(50)52)23-49-25-37(45-46-49)36-9-5-6-14-44-36/h3-14,19-21,25,31H,15-18,22-24H2,1-2H3/t31-/m0/s1
InChIKeyFTWBYAZPDFDNPB-HKBQPEDESA-N
XLogP7.18
TPSA84.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.78
LogP ≤ 57.18
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-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-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-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-5-[(4-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (CID 71699367) 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-pyridin-2-yltriazol-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-pyridin-2-yltriazol-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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is Cc1ccccc1-c1cc(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is FTWBYAZPDFDNPB-HKBQPEDESA-N. The full InChI is InChI=1S/C40H37F3N8O2/c1-26-7-3-4-8-32(26)39-19-28(27(2)51(39)30-10-12-33(41)34(42)21-30)22-47-15-17-48(18-16-47)38-13-11-29(20-35(38)43)50-24-31(53-40(50)52)23-49-25-37(45-46-49)36-9-5-6-14-44-36/h3-14,19-21,25,31H,15-18,22-24H2,1-2H3/t31-/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-pyridin-2-yltriazol-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-pyridin-2-yltriazol-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 718.78 g/mol, XLogP of 7.18, 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-[[1-(3,4-difluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-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 71699367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).