(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide

C21H29N5O2 — CID 120924798

IUPAC(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c(C)c1
InChIInChI=1S/C21H29N5O2/c1-13-6-14(2)20(15(3)7-13)24-19(27)12-25(4)21(28)18-10-22-9-17(18)16-8-23-26(5)11-16/h6-8,11,17-18,22H,9-10,12H2,1-5H3,(H,24,27)/t17-,18+/m1/s1
InChIKeyDEXPEIQYPXEJKS-MSOLQXFVSA-N
MW383.50 g/mol
LogP1.75
Rot. Bonds5

About (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide

(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide (PubChem CID 120924798) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide
PubChem CID120924798
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c(C)c1
InChIInChI=1S/C21H29N5O2/c1-13-6-14(2)20(15(3)7-13)24-19(27)12-25(4)21(28)18-10-22-9-17(18)16-8-23-26(5)11-16/h6-8,11,17-18,22H,9-10,12H2,1-5H3,(H,24,27)/t17-,18+/m1/s1
InChIKeyDEXPEIQYPXEJKS-MSOLQXFVSA-N
XLogP1.75
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919602
(3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918821
(3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120927040
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921655
(3R,4S)-N-[2-(3,5-dimethylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934638
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120919349
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120942946
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119291380
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
CID 120942184
(3R,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120941891

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide (CID 120924798) is (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide is Cc1cc(C)c(NC(=O)CN(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c(C)c1.
What is the InChIKey of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is DEXPEIQYPXEJKS-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-13-6-14(2)20(15(3)7-13)24-19(27)12-25(4)21(28)18-10-22-9-17(18)16-8-23-26(5)11-16/h6-8,11,17-18,22H,9-10,12H2,1-5H3,(H,24,27)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120924798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).