1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone

C23H30F2N4O3 — CID 136860737

About 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone

1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone (PubChem CID 136860737) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
• PubChem CID: 136860737
• Molecular Formula: C23H30F2N4O3
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.23
• IUPAC Name: 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
• SMILES: COc1cc(C)ccc1OCC(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C)cc3N2)C1
• InChI: InChI=1S/C23H30F2N4O3/c1-14-6-7-19(20(9-14)31-3)32-13-22(30)28-8-4-5-16(12-28)17-11-18(23(24)25)29-21(26-17)10-15(2)27-29/h6-7,9-10,16-18,23,26H,4-5,8,11-13H2,1-3H3/t16-,17-,18+/m0/s1
• InChIKey: QBUVHFLYSIPQGM-OKZBNKHCSA-N
• XLogP: 3.82
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone?

The IUPAC name of 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone (CID 136860737) is 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone.

What is the SMILES notation for 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone?

The canonical SMILES for 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone is COc1cc(C)ccc1OCC(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C)cc3N2)C1.

What is the InChIKey of 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone?

The InChIKey is QBUVHFLYSIPQGM-OKZBNKHCSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-14-6-7-19(20(9-14)31-3)32-13-22(30)28-8-4-5-16(12-28)17-11-18(23(24)25)29-21(26-17)10-15(2)27-29/h6-7,9-10,16-18,23,26H,4-5,8,11-13H2,1-3H3/t16-,17-,18+/m0/s1.

What are the key properties of 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone?

1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone has a molecular weight of 448.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone is sourced from PubChem (CID 136860737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).