(3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide

C18H21FN4O3 — CID 118039071

IUPAC(3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)NC(=O)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C18H21FN4O3/c1-18(2,3)22-16(25)17(26)23-7-6-11(10-23)15(24)21-13-4-5-14(19)12(8-13)9-20/h4-5,8,11H,6-7,10H2,1-3H3,(H,21,24)(H,22,25)/t11-/m0/s1
InChIKeyHRPVIRIPVCEMEE-NSHDSACASA-N
MW360.39 g/mol
LogP1.40
Rot. Bonds2

About (3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide

(3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 118039071) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is (3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide
PubChem CID118039071
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name(3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)NC(=O)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C18H21FN4O3/c1-18(2,3)22-16(25)17(26)23-7-6-11(10-23)15(24)21-13-4-5-14(19)12(8-13)9-20/h4-5,8,11H,6-7,10H2,1-3H3,(H,21,24)(H,22,25)/t11-/m0/s1
InChIKeyHRPVIRIPVCEMEE-NSHDSACASA-N
XLogP1.40
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride
CID 155636998
(3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
CID 163269811
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide
CID 159674801
N-(3-cyano-4-fluorophenyl)-1-[5-(2-methyl-3-pyridinyl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
CID 170425698
(3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane
CID 169428005
(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 129208964
1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 122535382
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
CID 159674800
N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 122513394
N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 63184164
3-amino-N-(3-cyano-4-fluorophenyl)cyclohexane-1-carboxamide
CID 63044726
N-(3-cyano-4-fluorophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79208842

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide (CID 118039071) is (3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide is CC(C)(C)NC(=O)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(C#N)c2)C1.
What is the InChIKey of (3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is HRPVIRIPVCEMEE-NSHDSACASA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-18(2,3)22-16(25)17(26)23-7-6-11(10-23)15(24)21-13-4-5-14(19)12(8-13)9-20/h4-5,8,11H,6-7,10H2,1-3H3,(H,21,24)(H,22,25)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide?
(3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 360.39 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118039071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).