1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide

C23H32FN3O3 — CID 170583726

IUPAC1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C
InChIInChI=1S/C23H32FN3O3/c1-15-8-5-6-9-16(15)14-25-19(28)17-10-7-13-27(17)20(29)18(22(2,3)4)26-21(30)23(24)11-12-23/h5-6,8-9,17-18H,7,10-14H2,1-4H3,(H,25,28)(H,26,30)
InChIKeyKTXLVAYSRKWSIF-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.64
Rot. Bonds6

About 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide

1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 170583726) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID170583726
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C
InChIInChI=1S/C23H32FN3O3/c1-15-8-5-6-9-16(15)14-25-19(28)17-10-7-13-27(17)20(29)18(22(2,3)4)26-21(30)23(24)11-12-23/h5-6,8-9,17-18H,7,10-14H2,1-4H3,(H,25,28)(H,26,30)
InChIKeyKTXLVAYSRKWSIF-UHFFFAOYSA-N
XLogP2.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 171786443
1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 168995803
(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166753133
(2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 174313206
N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 167519948
1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139483035
(2S)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167039374
1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170575488
(3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 46916204
(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171590212
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166459719

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 170583726) is 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccccc1CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C.
What is the InChIKey of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KTXLVAYSRKWSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-15-8-5-6-9-16(15)14-25-19(28)17-10-7-13-27(17)20(29)18(22(2,3)4)26-21(30)23(24)11-12-23/h5-6,8-9,17-18H,7,10-14H2,1-4H3,(H,25,28)(H,26,30).
What are the key properties of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170583726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).