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

C16H23F3N4O2 — CID 136760542

IUPAC2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)CC1
InChIInChI=1S/C16H23F3N4O2/c1-10-7-14-20-12(8-13(16(17,18)19)23(14)21-10)11-3-5-22(6-4-11)15(24)9-25-2/h7,11-13,20H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyQPRXERVVJYCLBL-QWHCGFSZSA-N
MW360.38 g/mol
LogP2.36
Rot. Bonds3

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

2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (PubChem CID 136760542) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
PubChem CID136760542
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)CC1
InChIInChI=1S/C16H23F3N4O2/c1-10-7-14-20-12(8-13(16(17,18)19)23(14)21-10)11-3-5-22(6-4-11)15(24)9-25-2/h7,11-13,20H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyQPRXERVVJYCLBL-QWHCGFSZSA-N
XLogP2.36
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (CID 136760542) is 2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is COCC(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is QPRXERVVJYCLBL-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-10-7-14-20-12(8-13(16(17,18)19)23(14)21-10)11-3-5-22(6-4-11)15(24)9-25-2/h7,11-13,20H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 360.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 136760542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).