N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide

C23H29FN2O3S — CID 171765116

IUPACN-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCN(C(=O)C2CCC2)C1Cc1cccc(C#CC2CC2)c1F
InChIInChI=1S/C23H29FN2O3S/c1-2-30(28,29)25-20-13-14-26(23(27)18-6-4-7-18)21(20)15-19-8-3-5-17(22(19)24)12-11-16-9-10-16/h3,5,8,16,18,20-21,25H,2,4,6-7,9-10,13-15H2,1H3
InChIKeyCKBFYBZXZVDVNK-UHFFFAOYSA-N
MW432.56 g/mol
LogP2.84
Rot. Bonds6

About N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide

N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 171765116) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID171765116
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC NameN-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCN(C(=O)C2CCC2)C1Cc1cccc(C#CC2CC2)c1F
InChIInChI=1S/C23H29FN2O3S/c1-2-30(28,29)25-20-13-14-26(23(27)18-6-4-7-18)21(20)15-19-8-3-5-17(22(19)24)12-11-16-9-10-16/h3,5,8,16,18,20-21,25H,2,4,6-7,9-10,13-15H2,1H3
InChIKeyCKBFYBZXZVDVNK-UHFFFAOYSA-N
XLogP2.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride
CID 165393569
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461531
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
CID 137469770
N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 175628964
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461961
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461982
N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137462102
N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617280
3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 169083825
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97392150

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (CID 171765116) is N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCN(C(=O)C2CCC2)C1Cc1cccc(C#CC2CC2)c1F.
What is the InChIKey of N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is CKBFYBZXZVDVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-2-30(28,29)25-20-13-14-26(23(27)18-6-4-7-18)21(20)15-19-8-3-5-17(22(19)24)12-11-16-9-10-16/h3,5,8,16,18,20-21,25H,2,4,6-7,9-10,13-15H2,1H3.
What are the key properties of N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 432.56 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 171765116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).