[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate

C37H36F2N5O3S+ — CID 5275635

IUPAC[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1cc(C[n+]2ccn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C37H36F2N5O3S/c1-23-15-27(16-24(2)34(23)47-36(45)32-5-4-12-41-32)19-43-13-14-44(22-43)21-37(46,30-11-10-29(38)17-31(30)39)25(3)35-42-33(20-48-35)28-8-6-26(18-40)7-9-28/h6-11,13-17,20,22,25,32,41,46H,4-5,12,19,21H2,1-3H3/q+1/t25-,32-,37+/m0/s1
InChIKeyPDIDDPCWMSTNOP-KPROOAEESA-N
MW668.79 g/mol
LogP6.06
Rot. Bonds10

About [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate

[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 5275635) has the molecular formula C37H36F2N5O3S+ and a molecular weight of 668.79 g/mol. Its IUPAC name is [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID5275635
Molecular FormulaC37H36F2N5O3S+
Molecular Weight668.79 g/mol
Exact Mass668.25
IUPAC Name[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1cc(C[n+]2ccn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C37H36F2N5O3S/c1-23-15-27(16-24(2)34(23)47-36(45)32-5-4-12-41-32)19-43-13-14-44(22-43)21-37(46,30-11-10-29(38)17-31(30)39)25(3)35-42-33(20-48-35)28-8-6-26(18-40)7-9-28/h6-11,13-17,20,22,25,32,41,46H,4-5,12,19,21H2,1-3H3/q+1/t25-,32-,37+/m0/s1
InChIKeyPDIDDPCWMSTNOP-KPROOAEESA-N
XLogP6.06
TPSA104.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate (CID 5275635) is [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate is Cc1cc(C[n+]2ccn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is PDIDDPCWMSTNOP-KPROOAEESA-N. The full InChI is InChI=1S/C37H36F2N5O3S/c1-23-15-27(16-24(2)34(23)47-36(45)32-5-4-12-41-32)19-43-13-14-44(22-43)21-37(46,30-11-10-29(38)17-31(30)39)25(3)35-42-33(20-48-35)28-8-6-26(18-40)7-9-28/h6-11,13-17,20,22,25,32,41,46H,4-5,12,19,21H2,1-3H3/q+1/t25-,32-,37+/m0/s1.
What are the key properties of [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate?
[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 668.79 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 5275635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).