5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

C22H33FN4O2S2 — CID 162430398

IUPAC5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(CNS(=O)(=O)N(C)C)C2)cn1
InChIInChI=1S/C22H33FN4O2S2/c1-17-6-7-18(14-24-17)21(2,3)27-13-12-22(16-27,15-25-31(28,29)26(4)5)11-10-19-8-9-20(23)30-19/h6-9,14,25H,10-13,15-16H2,1-5H3
InChIKeyCJVPQUFHSTWKAL-UHFFFAOYSA-N
MW468.66 g/mol
LogP3.55
Rot. Bonds9

About 5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (PubChem CID 162430398) has the molecular formula C22H33FN4O2S2 and a molecular weight of 468.66 g/mol. Its IUPAC name is 5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.

Molecular Properties

Compound Name5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
PubChem CID162430398
Molecular FormulaC22H33FN4O2S2
Molecular Weight468.66 g/mol
Exact Mass468.20
IUPAC Name5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(CNS(=O)(=O)N(C)C)C2)cn1
InChIInChI=1S/C22H33FN4O2S2/c1-17-6-7-18(14-24-17)21(2,3)27-13-12-22(16-27,15-25-31(28,29)26(4)5)11-10-19-8-9-20(23)30-19/h6-9,14,25H,10-13,15-16H2,1-5H3
InChIKeyCJVPQUFHSTWKAL-UHFFFAOYSA-N
XLogP3.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;4-fluoro-N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methylsulfamoyl]aniline
CID 162430527
N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine
CID 166924536
N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175820559
[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methanamine;formamide
CID 162430353
1-(5-fluoro-2-pyridinyl)-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]urea
CID 175820766
propyliodanuidyl N-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 172512450
5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 162430524
1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one
CID 175820719
[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid
CID 175820550
[(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid
CID 175820881
2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate
CID 162430371
[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate
CID 162430433

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The IUPAC name of 5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (CID 162430398) is 5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.
What is the SMILES notation for 5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The canonical SMILES for 5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(CNS(=O)(=O)N(C)C)C2)cn1.
What is the InChIKey of 5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The InChIKey is CJVPQUFHSTWKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O2S2/c1-17-6-7-18(14-24-17)21(2,3)27-13-12-22(16-27,15-25-31(28,29)26(4)5)11-10-19-8-9-20(23)30-19/h6-9,14,25H,10-13,15-16H2,1-5H3.
What are the key properties of 5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine has a molecular weight of 468.66 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(dimethylsulfamoylamino)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is sourced from PubChem (CID 162430398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).