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

C14H14F3N5O3S — CID 119073903

IUPAC(2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N[C@@H]3CN[C@H](C(=O)O)C3)cs2)n1
InChIInChI=1S/C14H14F3N5O3S/c1-6-2-10(14(15,16)17)22(21-6)13-20-9(5-26-13)11(23)19-7-3-8(12(24)25)18-4-7/h2,5,7-8,18H,3-4H2,1H3,(H,19,23)(H,24,25)/t7-,8-/m0/s1
InChIKeyYEPOPKZULGAZFY-YUMQZZPRSA-N
MW389.36 g/mol
LogP1.20
Rot. Bonds4

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

(2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 119073903) has the molecular formula C14H14F3N5O3S and a molecular weight of 389.36 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID119073903
Molecular FormulaC14H14F3N5O3S
Molecular Weight389.36 g/mol
Exact Mass389.08
IUPAC Name(2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N[C@@H]3CN[C@H](C(=O)O)C3)cs2)n1
InChIInChI=1S/C14H14F3N5O3S/c1-6-2-10(14(15,16)17)22(21-6)13-20-9(5-26-13)11(23)19-7-3-8(12(24)25)18-4-7/h2,5,7-8,18H,3-4H2,1H3,(H,19,23)(H,24,25)/t7-,8-/m0/s1
InChIKeyYEPOPKZULGAZFY-YUMQZZPRSA-N
XLogP1.20
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid (CID 119073903) is (2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N[C@@H]3CN[C@H](C(=O)O)C3)cs2)n1.
What is the InChIKey of (2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is YEPOPKZULGAZFY-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H14F3N5O3S/c1-6-2-10(14(15,16)17)22(21-6)13-20-9(5-26-13)11(23)19-7-3-8(12(24)25)18-4-7/h2,5,7-8,18H,3-4H2,1H3,(H,19,23)(H,24,25)/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 389.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119073903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).