(3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

C23H30ClN5O3 — CID 95349759

IUPAC(3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)[C@@H]3CC(=O)N(CC(C)C)C3)cc2Cl)n1
InChIInChI=1S/C23H30ClN5O3/c1-13(2)11-28-12-17(9-21(28)30)23(32)25-18-6-7-20(19(24)10-18)26-22(31)16(5)29-15(4)8-14(3)27-29/h6-8,10,13,16-17H,9,11-12H2,1-5H3,(H,25,32)(H,26,31)/t16-,17+/m0/s1
InChIKeyIVUDXINRAPLWCU-DLBZAZTESA-N
MW459.98 g/mol
LogP3.80
Rot. Bonds7

About (3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 95349759) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is (3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID95349759
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Name(3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)[C@@H]3CC(=O)N(CC(C)C)C3)cc2Cl)n1
InChIInChI=1S/C23H30ClN5O3/c1-13(2)11-28-12-17(9-21(28)30)23(32)25-18-6-7-20(19(24)10-18)26-22(31)16(5)29-15(4)8-14(3)27-29/h6-8,10,13,16-17H,9,11-12H2,1-5H3,(H,25,32)(H,26,31)/t16-,17+/m0/s1
InChIKeyIVUDXINRAPLWCU-DLBZAZTESA-N
XLogP3.80
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119303061
N-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46597202
1-(2-methylpropyl)-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46420018
methyl 2-[4-[[(3R)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetate
CID 37028365
N-[4-(diethylamino)-2-methylphenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 113182073
N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 95248007
N-(3,4-dichlorophenyl)-1-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183358
(3S)-1-(2-methylpropyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide
CID 136849640
N-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183590
N-[4-(tert-butylcarbamoyl)phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46598239
(3S)-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 38418637
N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide
CID 22051524

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 95349759) is (3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)[C@@H]3CC(=O)N(CC(C)C)C3)cc2Cl)n1.
What is the InChIKey of (3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IVUDXINRAPLWCU-DLBZAZTESA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-13(2)11-28-12-17(9-21(28)30)23(32)25-18-6-7-20(19(24)10-18)26-22(31)16(5)29-15(4)8-14(3)27-29/h6-8,10,13,16-17H,9,11-12H2,1-5H3,(H,25,32)(H,26,31)/t16-,17+/m0/s1.
What are the key properties of (3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95349759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).