1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone

C20H24F3N5O2 — CID 136760579

IUPAC1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)COc3cccnc3)CC1)N2
InChIInChI=1S/C20H24F3N5O2/c1-13-9-18-25-16(10-17(20(21,22)23)28(18)26-13)14-4-7-27(8-5-14)19(29)12-30-15-3-2-6-24-11-15/h2-3,6,9,11,14,16-17,25H,4-5,7-8,10,12H2,1H3/t16-,17+/m0/s1
InChIKeyGPGJZEDHDCISEX-DLBZAZTESA-N
MW423.44 g/mol
LogP3.19
Rot. Bonds4

About 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone

1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone (PubChem CID 136760579) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone.

Molecular Properties

Compound Name1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
PubChem CID136760579
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)COc3cccnc3)CC1)N2
InChIInChI=1S/C20H24F3N5O2/c1-13-9-18-25-16(10-17(20(21,22)23)28(18)26-13)14-4-7-27(8-5-14)19(29)12-30-15-3-2-6-24-11-15/h2-3,6,9,11,14,16-17,25H,4-5,7-8,10,12H2,1H3/t16-,17+/m0/s1
InChIKeyGPGJZEDHDCISEX-DLBZAZTESA-N
XLogP3.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone?
The IUPAC name of 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone (CID 136760579) is 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone.
What is the SMILES notation for 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone?
The canonical SMILES for 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone is Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)COc3cccnc3)CC1)N2.
What is the InChIKey of 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone?
The InChIKey is GPGJZEDHDCISEX-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-13-9-18-25-16(10-17(20(21,22)23)28(18)26-13)14-4-7-27(8-5-14)19(29)12-30-15-3-2-6-24-11-15/h2-3,6,9,11,14,16-17,25H,4-5,7-8,10,12H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone?
1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone has a molecular weight of 423.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone is sourced from PubChem (CID 136760579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).