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

C21H18BrF3N4OS — CID 1126776

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

[(5R,7S)-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 1126776) has the molecular formula C21H18BrF3N4OS and a molecular weight of 511.37 g/mol. Its IUPAC name is [(5R,7S)-3-bromo-5-thiophen-2-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)-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
• PubChem CID: 1126776
• Molecular Formula: C21H18BrF3N4OS
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.03
• IUPAC Name: [(5R,7S)-3-bromo-5-thiophen-2-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(c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21
• InChI: InChI=1S/C21H18BrF3N4OS/c22-17-18(20(30)28-9-3-6-12-5-1-2-7-14(12)28)27-29-16(21(23,24)25)11-13(26-19(17)29)15-8-4-10-31-15/h1-2,4-5,7-8,10,13,16,26H,3,6,9,11H2/t13-,16+/m1/s1
• InChIKey: GRSLXVRDDQYUPO-CJNGLKHVSA-N
• XLogP: 5.96
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-3-bromo-5-thiophen-2-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)-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 1126776) is [(5R,7S)-3-bromo-5-thiophen-2-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)-3-bromo-5-thiophen-2-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)-3-bromo-5-thiophen-2-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(c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21.

What is the InChIKey of [(5R,7S)-3-bromo-5-thiophen-2-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 GRSLXVRDDQYUPO-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H18BrF3N4OS/c22-17-18(20(30)28-9-3-6-12-5-1-2-7-14(12)28)27-29-16(21(23,24)25)11-13(26-19(17)29)15-8-4-10-31-15/h1-2,4-5,7-8,10,13,16,26H,3,6,9,11H2/t13-,16+/m1/s1.

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

[(5R,7S)-3-bromo-5-thiophen-2-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 511.37 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,7S)-3-bromo-5-thiophen-2-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 1126776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).