(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H22F3N5OS — CID 134806376

IUPAC(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1csc(NC(=O)[C@@H]2C[C@@H](c3cccc(C(F)(F)F)c3)N(Cc3cnn(C)c3)C2)n1
InChIInChI=1S/C21H22F3N5OS/c1-13-12-31-20(26-13)27-19(30)16-7-18(15-4-3-5-17(6-15)21(22,23)24)29(11-16)10-14-8-25-28(2)9-14/h3-6,8-9,12,16,18H,7,10-11H2,1-2H3,(H,26,27,30)/t16-,18+/m1/s1
InChIKeyAKONHRPSMZYIJS-AEFFLSMTSA-N
MW449.50 g/mol
LogP4.41
Rot. Bonds5

About (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134806376) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134806376
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1csc(NC(=O)[C@@H]2C[C@@H](c3cccc(C(F)(F)F)c3)N(Cc3cnn(C)c3)C2)n1
InChIInChI=1S/C21H22F3N5OS/c1-13-12-31-20(26-13)27-19(30)16-7-18(15-4-3-5-17(6-15)21(22,23)24)29(11-16)10-14-8-25-28(2)9-14/h3-6,8-9,12,16,18H,7,10-11H2,1-2H3,(H,26,27,30)/t16-,18+/m1/s1
InChIKeyAKONHRPSMZYIJS-AEFFLSMTSA-N
XLogP4.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]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

(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471270
1-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 99819653
(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129398116
(3R,5R)-1-[(3-methylimidazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393579
(3R,5R)-1-[(2-methylpyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129372706
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 120917398
(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99600988
4-[(1-methylpyrazol-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 19293574
(3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134807296
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45236227
N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534982
2-[2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 47078017

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134806376) is (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cc1csc(NC(=O)[C@@H]2C[C@@H](c3cccc(C(F)(F)F)c3)N(Cc3cnn(C)c3)C2)n1.
What is the InChIKey of (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is AKONHRPSMZYIJS-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-13-12-31-20(26-13)27-19(30)16-7-18(15-4-3-5-17(6-15)21(22,23)24)29(11-16)10-14-8-25-28(2)9-14/h3-6,8-9,12,16,18H,7,10-11H2,1-2H3,(H,26,27,30)/t16-,18+/m1/s1.
What are the key properties of (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134806376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).