5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine

C28H30FN5O2S — CID 91758801

IUPAC5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(S(=O)(=O)N2CCCC2c2ccccc2-c2cncn2CCc2ccc(F)cc2)cn1
InChIInChI=1S/C28H30FN5O2S/c1-32(2)28-14-13-23(18-31-28)37(35,36)34-16-5-8-26(34)24-6-3-4-7-25(24)27-19-30-20-33(27)17-15-21-9-11-22(29)12-10-21/h3-4,6-7,9-14,18-20,26H,5,8,15-17H2,1-2H3
InChIKeyYRTSTGPIDYFBNU-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.92
Rot. Bonds8

About 5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine

5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine (PubChem CID 91758801) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is 5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine
PubChem CID91758801
Molecular FormulaC28H30FN5O2S
Molecular Weight519.65 g/mol
Exact Mass519.21
IUPAC Name5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(S(=O)(=O)N2CCCC2c2ccccc2-c2cncn2CCc2ccc(F)cc2)cn1
InChIInChI=1S/C28H30FN5O2S/c1-32(2)28-14-13-23(18-31-28)37(35,36)34-16-5-8-26(34)24-6-3-4-7-25(24)27-19-30-20-33(27)17-15-21-9-11-22(29)12-10-21/h3-4,6-7,9-14,18-20,26H,5,8,15-17H2,1-2H3
InChIKeyYRTSTGPIDYFBNU-UHFFFAOYSA-N
XLogP4.92
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine?
The IUPAC name of 5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine (CID 91758801) is 5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine is CN(C)c1ccc(S(=O)(=O)N2CCCC2c2ccccc2-c2cncn2CCc2ccc(F)cc2)cn1.
What is the InChIKey of 5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine?
The InChIKey is YRTSTGPIDYFBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-32(2)28-14-13-23(18-31-28)37(35,36)34-16-5-8-26(34)24-6-3-4-7-25(24)27-19-30-20-33(27)17-15-21-9-11-22(29)12-10-21/h3-4,6-7,9-14,18-20,26H,5,8,15-17H2,1-2H3.
What are the key properties of 5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine?
5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine has a molecular weight of 519.65 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 91758801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).