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

C24H23F3N4O2 — CID 1141265

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)c1
InChIInChI=1S/C24H23F3N4O2/c1-33-18-8-4-7-16(11-18)20-12-21(24(25,26)27)31-22(29-20)19(13-28-31)23(32)30-10-9-15-5-2-3-6-17(15)14-30/h2-8,11,13,20-21,29H,9-10,12,14H2,1H3/t20-,21-/m1/s1
InChIKeyBRYOSWHIRRCJHL-NHCUHLMSSA-N
MW456.47 g/mol
LogP4.75
Rot. Bonds3

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

3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1141265) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID1141265
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)c1
InChIInChI=1S/C24H23F3N4O2/c1-33-18-8-4-7-16(11-18)20-12-21(24(25,26)27)31-22(29-20)19(13-28-31)23(32)30-10-9-15-5-2-3-6-17(15)14-30/h2-8,11,13,20-21,29H,9-10,12,14H2,1H3/t20-,21-/m1/s1
InChIKeyBRYOSWHIRRCJHL-NHCUHLMSSA-N
XLogP4.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135931272
[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 1141011
[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3143676
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3143675
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135795081
(5R,7R)-N-cyclohexyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141071
(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141112
[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 136853634
(5R,7R)-N-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141061
(5R,7S)-5-(3-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935836
2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 161410231
(5R,7S)-N-(2-ethylphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140964

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1141265) is 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is BRYOSWHIRRCJHL-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-33-18-8-4-7-16(11-18)20-12-21(24(25,26)27)31-22(29-20)19(13-28-31)23(32)30-10-9-15-5-2-3-6-17(15)14-30/h2-8,11,13,20-21,29H,9-10,12,14H2,1H3/t20-,21-/m1/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 456.47 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1141265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).