[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

C18H23F3N6OS — CID 136761169

IUPAC[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
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCCN3C(=O)c3snnc3C)cc2N1
InChIInChI=1S/C18H23F3N6OS/c1-3-11-8-14(18(19,20)21)27-15(22-11)9-12(24-27)13-6-4-5-7-26(13)17(28)16-10(2)23-25-29-16/h9,11,13-14,22H,3-8H2,1-2H3/t11-,13?,14-/m1/s1
InChIKeyPHUKQRGHNVJERW-AODWJNRKSA-N
MW428.48 g/mol
LogP4.11
Rot. Bonds3

About [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

[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 (PubChem CID 136761169) has the molecular formula C18H23F3N6OS and a molecular weight of 428.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID136761169
Molecular FormulaC18H23F3N6OS
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Name[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
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCCN3C(=O)c3snnc3C)cc2N1
InChIInChI=1S/C18H23F3N6OS/c1-3-11-8-14(18(19,20)21)27-15(22-11)9-12(24-27)13-6-4-5-7-26(13)17(28)16-10(2)23-25-29-16/h9,11,13-14,22H,3-8H2,1-2H3/t11-,13?,14-/m1/s1
InChIKeyPHUKQRGHNVJERW-AODWJNRKSA-N
XLogP4.11
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCCN3C(=O)c3snnc3C)cc2N1.
What is the InChIKey of [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?
The InChIKey is PHUKQRGHNVJERW-AODWJNRKSA-N. The full InChI is InChI=1S/C18H23F3N6OS/c1-3-11-8-14(18(19,20)21)27-15(22-11)9-12(24-27)13-6-4-5-7-26(13)17(28)16-10(2)23-25-29-16/h9,11,13-14,22H,3-8H2,1-2H3/t11-,13?,14-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 428.48 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 136761169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).