(2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

C16H17F2N7OS — CID 139482793

IUPAC(2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2csc(N)n2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C16H17F2N7OS/c1-8-2-3-24(14(26)11-6-27-15(19)22-11)5-9(8)12-4-10(13(17)18)23-16-20-7-21-25(12)16/h4,6-9,13H,2-3,5H2,1H3,(H2,19,22)/t8-,9-/m1/s1
InChIKeyWHDZMFADTQNIFY-RKDXNWHRSA-N
MW393.42 g/mol
LogP2.37
Rot. Bonds3

About (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

(2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 139482793) has the molecular formula C16H17F2N7OS and a molecular weight of 393.42 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID139482793
Molecular FormulaC16H17F2N7OS
Molecular Weight393.42 g/mol
Exact Mass393.12
IUPAC Name(2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2csc(N)n2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C16H17F2N7OS/c1-8-2-3-24(14(26)11-6-27-15(19)22-11)5-9(8)12-4-10(13(17)18)23-16-20-7-21-25(12)16/h4,6-9,13H,2-3,5H2,1H3,(H2,19,22)/t8-,9-/m1/s1
InChIKeyWHDZMFADTQNIFY-RKDXNWHRSA-N
XLogP2.37
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

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 473
CID 118472511
1-(1,3-Thiazole-4-carbonyl)-4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL]piperidine
CID 16670869
[(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
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
CID 139482726
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
N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142415499
N-[5-[[3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142415558
N-[5-[[3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142415560
N-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142415565

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (CID 139482793) is (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is C[C@@H]1CCN(C(=O)c2csc(N)n2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is WHDZMFADTQNIFY-RKDXNWHRSA-N. The full InChI is InChI=1S/C16H17F2N7OS/c1-8-2-3-24(14(26)11-6-27-15(19)22-11)5-9(8)12-4-10(13(17)18)23-16-20-7-21-25(12)16/h4,6-9,13H,2-3,5H2,1H3,(H2,19,22)/t8-,9-/m1/s1.
What are the key properties of (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
(2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 393.42 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 139482793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).