(4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C17H21F3N6OS — CID 136761313

IUPAC(4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1nnsc1C(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)CC1
InChIInChI=1S/C17H21F3N6OS/c1-9-7-13(17(18,19)20)26-14(21-9)8-12(23-26)11-3-5-25(6-4-11)16(27)15-10(2)22-24-28-15/h8-9,11,13,21H,3-7H2,1-2H3/t9-,13-/m1/s1
InChIKeyNNPCIJTVLWVJJD-NOZJJQNGSA-N
MW414.46 g/mol
LogP3.37
Rot. Bonds2

About (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

(4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 136761313) has the molecular formula C17H21F3N6OS and a molecular weight of 414.46 g/mol. Its IUPAC name is (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID136761313
Molecular FormulaC17H21F3N6OS
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name(4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1nnsc1C(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)CC1
InChIInChI=1S/C17H21F3N6OS/c1-9-7-13(17(18,19)20)26-14(21-9)8-12(23-26)11-3-5-25(6-4-11)16(27)15-10(2)22-24-28-15/h8-9,11,13,21H,3-7H2,1-2H3/t9-,13-/m1/s1
InChIKeyNNPCIJTVLWVJJD-NOZJJQNGSA-N
XLogP3.37
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-methylthiadiazol-5-yl)-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 136761283
(4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 137072598
[(1R,2R)-2-methylcyclopropyl]-[(3R)-3-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 137090412
(5R,7S)-5-methyl-2-piperidin-4-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 137028271
[3-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 136761355
[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 136761169
5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841276
1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one
CID 136761269
1-[4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 136760450
[4-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 136761249
(1,5-dimethylpyrazol-4-yl)-[(3R)-3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136735489
(1-methylpyrazol-3-yl)-[(3S)-3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 135963333

Frequently Asked Questions

What is the IUPAC name of (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 136761313) is (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1nnsc1C(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)CC1.
What is the InChIKey of (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is NNPCIJTVLWVJJD-NOZJJQNGSA-N. The full InChI is InChI=1S/C17H21F3N6OS/c1-9-7-13(17(18,19)20)26-14(21-9)8-12(23-26)11-3-5-25(6-4-11)16(27)15-10(2)22-24-28-15/h8-9,11,13,21H,3-7H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
(4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 414.46 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiadiazol-5-yl)-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 136761313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).