(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide

C22H23FN4O — CID 134809377

IUPAC(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
SMILESCn1ccc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)cc3)N(Cc3ccccc3)C2)n1
InChIInChI=1S/C22H23FN4O/c1-26-12-11-21(25-26)24-22(28)18-13-20(17-7-9-19(23)10-8-17)27(15-18)14-16-5-3-2-4-6-16/h2-12,18,20H,13-15H2,1H3,(H,24,25,28)/t18-,20+/m1/s1
InChIKeyWRGDECUYRBFVCG-QUCCMNQESA-N
MW378.45 g/mol
LogP3.76
Rot. Bonds5

About (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide

(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 134809377) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID134809377
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
SMILESCn1ccc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)cc3)N(Cc3ccccc3)C2)n1
InChIInChI=1S/C22H23FN4O/c1-26-12-11-21(25-26)24-22(28)18-13-20(17-7-9-19(23)10-8-17)27(15-18)14-16-5-3-2-4-6-16/h2-12,18,20H,13-15H2,1H3,(H,24,25,28)/t18-,20+/m1/s1
InChIKeyWRGDECUYRBFVCG-QUCCMNQESA-N
XLogP3.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3s,4s)-1-Benzyl-4-Methylpyrrolidin-3-Yl]-1-(1-Methylethyl)-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566501
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560409
2-[4-(3,3-difluorocyclobutyl)phenyl]-N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 118560709
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(1-methylindazol-5-yl)acetamide
CID 126740623
3-(1-ethyl-1H-pyrazol-4-yl)-N-[1-(2,3,5,6-tetrafluorobenzyl)-1H-pyrazol-3-yl]acrylamide
CID 999008
Gsk-5498A
CID 46945384
5-(4-Fluorophenyl)-1-methyl-3-phenylacetylamino-4-(4-pyridyl)pyrazole
CID 69692723
2-phenyl-N-(1-phenylpyrazol-3-yl)acetamide
CID 110472142
2-[4-(dimethylamino)phenyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 118560158
N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560191
2-[4-(dimethylamino)phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 118560322
N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560356

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide (CID 134809377) is (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide is Cn1ccc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)cc3)N(Cc3ccccc3)C2)n1.
What is the InChIKey of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is WRGDECUYRBFVCG-QUCCMNQESA-N. The full InChI is InChI=1S/C22H23FN4O/c1-26-12-11-21(25-26)24-22(28)18-13-20(17-7-9-19(23)10-8-17)27(15-18)14-16-5-3-2-4-6-16/h2-12,18,20H,13-15H2,1H3,(H,24,25,28)/t18-,20+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide?
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134809377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).