(3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide

C17H16F4N4O2 — CID 154617825

IUPAC(3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCN1CC(c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2ccccc2F)C1=O
InChIInChI=1S/C17H16F4N4O2/c1-24-8-9(12-7-13(17(19,20)21)23-25(12)2)14(16(24)27)15(26)22-11-6-4-3-5-10(11)18/h3-7,9,14H,8H2,1-2H3,(H,22,26)/t9?,14-/m0/s1
InChIKeyGFLKJYRJCRSBTQ-RJSPSEDBSA-N
MW384.33 g/mol
LogP2.39
Rot. Bonds3

About (3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide

(3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617825) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is (3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide
PubChem CID154617825
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name(3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCN1CC(c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2ccccc2F)C1=O
InChIInChI=1S/C17H16F4N4O2/c1-24-8-9(12-7-13(17(19,20)21)23-25(12)2)14(16(24)27)15(26)22-11-6-4-3-5-10(11)18/h3-7,9,14H,8H2,1-2H3,(H,22,26)/t9?,14-/m0/s1
InChIKeyGFLKJYRJCRSBTQ-RJSPSEDBSA-N
XLogP2.39
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645919
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645920
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645926
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645927
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
CID 54769530
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
CID 70685597
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,5-difluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
CID 70685598
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
CID 70687749
N-(2-fluorobenzyl)-3-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}propanamide
CID 16190899
1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]isonipecotamide
CID 24816657
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-fluoro-4-methylphenyl)butanamide
CID 16026623
1-(2-butan-2-ylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 16284108

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide (CID 154617825) is (3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide is CN1CC(c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2ccccc2F)C1=O.
What is the InChIKey of (3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is GFLKJYRJCRSBTQ-RJSPSEDBSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c1-24-8-9(12-7-13(17(19,20)21)23-25(12)2)14(16(24)27)15(26)22-11-6-4-3-5-10(11)18/h3-7,9,14H,8H2,1-2H3,(H,22,26)/t9?,14-/m0/s1.
What are the key properties of (3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?
(3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 384.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).