(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one

C15H18F3N5OS — CID 127957710

IUPAC(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](CNc3nc(C(F)(F)F)cs3)CC(=O)N2C)cnn1C
InChIInChI=1S/C15H18F3N5OS/c1-8-10(6-20-23(8)3)13-9(4-12(24)22(13)2)5-19-14-21-11(7-25-14)15(16,17)18/h6-7,9,13H,4-5H2,1-3H3,(H,19,21)/t9-,13+/m0/s1
InChIKeyXYNZUSSJIVZLCG-TVQRCGJNSA-N
MW373.40 g/mol
LogP2.84
Rot. Bonds4

About (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one

(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 127957710) has the molecular formula C15H18F3N5OS and a molecular weight of 373.40 g/mol. Its IUPAC name is (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one
PubChem CID127957710
Molecular FormulaC15H18F3N5OS
Molecular Weight373.40 g/mol
Exact Mass373.12
IUPAC Name(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](CNc3nc(C(F)(F)F)cs3)CC(=O)N2C)cnn1C
InChIInChI=1S/C15H18F3N5OS/c1-8-10(6-20-23(8)3)13-9(4-12(24)22(13)2)5-19-14-21-11(7-25-14)15(16,17)18/h6-7,9,13H,4-5H2,1-3H3,(H,19,21)/t9-,13+/m0/s1
InChIKeyXYNZUSSJIVZLCG-TVQRCGJNSA-N
XLogP2.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one (CID 127957710) is (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one is Cc1c([C@H]2[C@H](CNc3nc(C(F)(F)F)cs3)CC(=O)N2C)cnn1C.
What is the InChIKey of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is XYNZUSSJIVZLCG-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H18F3N5OS/c1-8-10(6-20-23(8)3)13-9(4-12(24)22(13)2)5-19-14-21-11(7-25-14)15(16,17)18/h6-7,9,13H,4-5H2,1-3H3,(H,19,21)/t9-,13+/m0/s1.
What are the key properties of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one?
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 373.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 127957710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).