(3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H15F3N4O3S — CID 120951451

IUPAC(3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2cnn(C)c2)sc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H15F3N4O3S/c1-7-11(26-12(20-7)8-3-19-21(2)4-8)13(23)22-5-9(14(24)25)10(6-22)15(16,17)18/h3-4,9-10H,5-6H2,1-2H3,(H,24,25)/t9-,10-/m1/s1
InChIKeySLKNFVMPYXXQGP-NXEZZACHSA-N
MW388.37 g/mol
LogP2.19
Rot. Bonds3

About (3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951451) has the molecular formula C15H15F3N4O3S and a molecular weight of 388.37 g/mol. Its IUPAC name is (3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951451
Molecular FormulaC15H15F3N4O3S
Molecular Weight388.37 g/mol
Exact Mass388.08
IUPAC Name(3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2cnn(C)c2)sc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H15F3N4O3S/c1-7-11(26-12(20-7)8-3-19-21(2)4-8)13(23)22-5-9(14(24)25)10(6-22)15(16,17)18/h3-4,9-10H,5-6H2,1-2H3,(H,24,25)/t9-,10-/m1/s1
InChIKeySLKNFVMPYXXQGP-NXEZZACHSA-N
XLogP2.19
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 119488915
6-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175351
(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365970
1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]ethanone
CID 61059598
methyl 4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
CID 78916354
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950097
(3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952421
N-(2-amino-2-methylpropyl)-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119626848
(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949289
(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950269
4-methyl-N-[2-(methylamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
CID 119500921
(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951143

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951451) is (3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(-c2cnn(C)c2)sc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SLKNFVMPYXXQGP-NXEZZACHSA-N. The full InChI is InChI=1S/C15H15F3N4O3S/c1-7-11(26-12(20-7)8-3-19-21(2)4-8)13(23)22-5-9(14(24)25)10(6-22)15(16,17)18/h3-4,9-10H,5-6H2,1-2H3,(H,24,25)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 388.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).