(2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide

C22H29FN4O2 — CID 129323788

IUPAC(2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide
SMILESC[C@H](C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1)c1ccccc1F
InChIInChI=1S/C22H29FN4O2/c1-14(17-8-6-7-9-18(17)23)21(29)24-11-15-10-19(28)27(22(2,3)4)20(15)16-12-25-26(5)13-16/h6-9,12-15,20H,10-11H2,1-5H3,(H,24,29)/t14-,15-,20+/m0/s1
InChIKeyFIPPONQZWKICSY-AUSJPIAWSA-N
MW400.50 g/mol
LogP3.17
Rot. Bonds5

About (2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide

(2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide (PubChem CID 129323788) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is (2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide
PubChem CID129323788
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name(2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide
SMILESC[C@H](C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1)c1ccccc1F
InChIInChI=1S/C22H29FN4O2/c1-14(17-8-6-7-9-18(17)23)21(29)24-11-15-10-19(28)27(22(2,3)4)20(15)16-12-25-26(5)13-16/h6-9,12-15,20H,10-11H2,1-5H3,(H,24,29)/t14-,15-,20+/m0/s1
InChIKeyFIPPONQZWKICSY-AUSJPIAWSA-N
XLogP3.17
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-5-fluoropyridine-3-carboxamide
CID 138036174
N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 128967348
N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide
CID 138036168
2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine
CID 120672125
2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 120672124
(4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 128992688
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-3-methylbutanamide
CID 128966523
(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one
CID 129324792
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 128994607
(2R,3R)-1-[2-(2-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291497
(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide
CID 124864432
(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005138

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide?
The IUPAC name of (2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide (CID 129323788) is (2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide?
The canonical SMILES for (2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide is C[C@H](C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1)c1ccccc1F.
What is the InChIKey of (2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide?
The InChIKey is FIPPONQZWKICSY-AUSJPIAWSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-14(17-8-6-7-9-18(17)23)21(29)24-11-15-10-19(28)27(22(2,3)4)20(15)16-12-25-26(5)13-16/h6-9,12-15,20H,10-11H2,1-5H3,(H,24,29)/t14-,15-,20+/m0/s1.
What are the key properties of (2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide?
(2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide has a molecular weight of 400.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide is sourced from PubChem (CID 129323788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).