[2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone

C25H33FN2O3S — CID 143120205

IUPAC[2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCC1CC(c2ccc(S(C)(=O)=O)cc2)=CC(F)=C1C(=O)N1CCCC1CN1CCCC1C
InChIInChI=1S/C25H33FN2O3S/c1-17-14-20(19-8-10-22(11-9-19)32(3,30)31)15-23(26)24(17)25(29)28-13-5-7-21(28)16-27-12-4-6-18(27)2/h8-11,15,17-18,21H,4-7,12-14,16H2,1-3H3
InChIKeyAAUYBZFHROUGQK-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.21
Rot. Bonds5

About [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone

[2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 143120205) has the molecular formula C25H33FN2O3S and a molecular weight of 460.62 g/mol. Its IUPAC name is [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID143120205
Molecular FormulaC25H33FN2O3S
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC Name[2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCC1CC(c2ccc(S(C)(=O)=O)cc2)=CC(F)=C1C(=O)N1CCCC1CN1CCCC1C
InChIInChI=1S/C25H33FN2O3S/c1-17-14-20(19-8-10-22(11-9-19)32(3,30)31)15-23(26)24(17)25(29)28-13-5-7-21(28)16-27-12-4-6-18(27)2/h8-11,15,17-18,21H,4-7,12-14,16H2,1-3H3
InChIKeyAAUYBZFHROUGQK-UHFFFAOYSA-N
XLogP4.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)-[(2S)-2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 11965286
[4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 59264699
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045
cyclopropyl-[4-[3-fluoro-4-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]phenyl]methanone
CID 11676423
[4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 59264668
[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
CID 68548055
5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile
CID 68541680
(6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 170991694
[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone
CID 11683865
[4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 71043539
N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 15951200
N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride
CID 67178111

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [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) is [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone is CC1CC(c2ccc(S(C)(=O)=O)cc2)=CC(F)=C1C(=O)N1CCCC1CN1CCCC1C.
What is the InChIKey of [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is AAUYBZFHROUGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3S/c1-17-14-20(19-8-10-22(11-9-19)32(3,30)31)15-23(26)24(17)25(29)28-13-5-7-21(28)16-27-12-4-6-18(27)2/h8-11,15,17-18,21H,4-7,12-14,16H2,1-3H3.
What are the key properties of [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
[2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 460.62 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 143120205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).