[4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C23H29FN2O3S2 — CID 59264699

IUPAC[4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCC[C@H]3C)c(F)c2)s1
InChIInChI=1S/C23H29FN2O3S2/c1-3-31(28,29)22-11-10-21(30-22)17-8-9-19(20(24)14-17)23(27)26-13-5-7-18(26)15-25-12-4-6-16(25)2/h8-11,14,16,18H,3-7,12-13,15H2,1-2H3/t16-,18+/m1/s1
InChIKeyCNRYVJWAGWXMSW-AEFFLSMTSA-N
MW464.63 g/mol
LogP4.44
Rot. Bonds6

About [4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone

[4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 59264699) has the molecular formula C23H29FN2O3S2 and a molecular weight of 464.63 g/mol. Its IUPAC name is [4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID59264699
Molecular FormulaC23H29FN2O3S2
Molecular Weight464.63 g/mol
Exact Mass464.16
IUPAC Name[4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCC[C@H]3C)c(F)c2)s1
InChIInChI=1S/C23H29FN2O3S2/c1-3-31(28,29)22-11-10-21(30-22)17-8-9-19(20(24)14-17)23(27)26-13-5-7-18(26)15-25-12-4-6-16(25)2/h8-11,14,16,18H,3-7,12-13,15H2,1-2H3/t16-,18+/m1/s1
InChIKeyCNRYVJWAGWXMSW-AEFFLSMTSA-N
XLogP4.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[4-[3-fluoro-4-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]phenyl]methanone
CID 11676423
[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
CID 68548055
[4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 71043539
[2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 166247413
(4-bromophenyl)-[(2S)-2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 11965286
[2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 143120205
(2-fluoro-4-pyrimidin-5-ylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617335
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11597275
5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile
CID 68541680
(2-fluoro-4-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 86819333
(2,4-difluorophenyl)-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 94813326

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 59264699) is [4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone is CCS(=O)(=O)c1ccc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCC[C@H]3C)c(F)c2)s1.
What is the InChIKey of [4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is CNRYVJWAGWXMSW-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H29FN2O3S2/c1-3-31(28,29)22-11-10-21(30-22)17-8-9-19(20(24)14-17)23(27)26-13-5-7-18(26)15-25-12-4-6-16(25)2/h8-11,14,16,18H,3-7,12-13,15H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of [4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
[4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 464.63 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59264699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).