[(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C24H21F3N4O3 — CID 1127611

About [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 1127611) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

• Compound Name: [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
• PubChem CID: 1127611
• Molecular Formula: C24H21F3N4O3
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.16
• IUPAC Name: [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
• SMILES: O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2)N1CCCc2ccccc21
• InChI: InChI=1S/C24H21F3N4O3/c25-24(26,27)21-11-16(15-7-8-19-20(10-15)34-13-33-19)28-22-12-17(29-31(21)22)23(32)30-9-3-5-14-4-1-2-6-18(14)30/h1-2,4,6-8,10,12,16,21,28H,3,5,9,11,13H2/t16-,21+/m1/s1
• InChIKey: ZOTKGLKHWGMXAK-IERDGZPVSA-N
• XLogP: 4.87
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

The IUPAC name of [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 1127611) is [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

What is the SMILES notation for [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

The canonical SMILES for [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2)N1CCCc2ccccc21.

What is the InChIKey of [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

The InChIKey is ZOTKGLKHWGMXAK-IERDGZPVSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c25-24(26,27)21-11-16(15-7-8-19-20(10-15)34-13-33-19)28-22-12-17(29-31(21)22)23(32)30-9-3-5-14-4-1-2-6-18(14)30/h1-2,4,6-8,10,12,16,21,28H,3,5,9,11,13H2/t16-,21+/m1/s1.

What are the key properties of [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

[(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 470.45 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 1127611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).