1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one

C17H17F3N6OS — CID 158800400

IUPAC1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1ncc(CN2CCC(c3cc(C(F)(F)F)nc4ncnn34)C2)s1
InChIInChI=1S/C17H17F3N6OS/c1-10(27)4-15-21-6-12(28-15)8-25-3-2-11(7-25)13-5-14(17(18,19)20)24-16-22-9-23-26(13)16/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyITKHXAHWCGOHRW-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.72
Rot. Bonds5

About 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one

1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 158800400) has the molecular formula C17H17F3N6OS and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
PubChem CID158800400
Molecular FormulaC17H17F3N6OS
Molecular Weight410.43 g/mol
Exact Mass410.11
IUPAC Name1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1ncc(CN2CCC(c3cc(C(F)(F)F)nc4ncnn34)C2)s1
InChIInChI=1S/C17H17F3N6OS/c1-10(27)4-15-21-6-12(28-15)8-25-3-2-11(7-25)13-5-14(17(18,19)20)24-16-22-9-23-26(13)16/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyITKHXAHWCGOHRW-UHFFFAOYSA-N
XLogP2.72
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one with MolForge

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Related Compounds

US11186582, Example 193
CID 118471406
US11186582, Example 202
CID 118472381
US11186582, Example 201
CID 126615658
3-[7-(Difluoromethyl)-[1,2,4]triazolo[1,5-A]pyrimidin-5-YL]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
CID 110235258
US11186582, Example 194
CID 118472481
US11186582, Example 206
CID 126615650
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 139482372
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 139482377
(2-bromo-1,3-thiazol-5-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482384
N-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142415451
5-[[3-[5-(1-fluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]methyl]-N-prop-1-en-2-yl-1,3-thiazol-2-amine
CID 142415480
N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142415496

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one (CID 158800400) is 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one is CC(=O)Cc1ncc(CN2CCC(c3cc(C(F)(F)F)nc4ncnn34)C2)s1.
What is the InChIKey of 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is ITKHXAHWCGOHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6OS/c1-10(27)4-15-21-6-12(28-15)8-25-3-2-11(7-25)13-5-14(17(18,19)20)24-16-22-9-23-26(13)16/h5-6,9,11H,2-4,7-8H2,1H3.
What are the key properties of 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 410.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 158800400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).