N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

C21H26F2N4O2 — CID 177028962

IUPACN-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1C(=O)NC(c1ccc(-c2ccn[nH]2)cc1)C(F)F
InChIInChI=1S/C21H26F2N4O2/c1-13(2)12-18(28)27-11-3-4-17(27)21(29)25-19(20(22)23)15-7-5-14(6-8-15)16-9-10-24-26-16/h5-10,13,17,19-20H,3-4,11-12H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyZNJYVKBGMVRJMV-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.54
Rot. Bonds7

About N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 177028962) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID177028962
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC NameN-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1C(=O)NC(c1ccc(-c2ccn[nH]2)cc1)C(F)F
InChIInChI=1S/C21H26F2N4O2/c1-13(2)12-18(28)27-11-3-4-17(27)21(29)25-19(20(22)23)15-7-5-14(6-8-15)16-9-10-24-26-16/h5-10,13,17,19-20H,3-4,11-12H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyZNJYVKBGMVRJMV-UHFFFAOYSA-N
XLogP3.54
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;N-[1-(4-fluorophenyl)ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide;3-methyl-1,2-oxazole
CID 170578308
N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177028979
N-[(1S)-1-(3-fluorophenyl)ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385869
(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide
CID 15949044
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56548869
N-ethyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170386383
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177029067
1-(adamantane-1-carbonyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 60556416
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 46120119
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (CID 177028962) is N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is CC(C)CC(=O)N1CCCC1C(=O)NC(c1ccc(-c2ccn[nH]2)cc1)C(F)F.
What is the InChIKey of N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is ZNJYVKBGMVRJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-13(2)12-18(28)27-11-3-4-17(27)21(29)25-19(20(22)23)15-7-5-14(6-8-15)16-9-10-24-26-16/h5-10,13,17,19-20H,3-4,11-12H2,1-2H3,(H,24,26)(H,25,29).
What are the key properties of N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 177028962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).