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

C23H21F3N4O — CID 1251768

IUPAC3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)20-13-18(15-7-2-1-3-8-15)28-21-17(14-27-30(20)21)22(31)29-12-6-10-16-9-4-5-11-19(16)29/h1-5,7-9,11,14,18,20,28H,6,10,12-13H2/t18-,20-/m0/s1
InChIKeyJBCLIPOWANGODI-ICSRJNTNSA-N
MW426.44 g/mol
LogP5.14
Rot. Bonds2

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

3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1251768) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID1251768
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)20-13-18(15-7-2-1-3-8-15)28-21-17(14-27-30(20)21)22(31)29-12-6-10-16-9-4-5-11-19(16)29/h1-5,7-9,11,14,18,20,28H,6,10,12-13H2/t18-,20-/m0/s1
InChIKeyJBCLIPOWANGODI-ICSRJNTNSA-N
XLogP5.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 2974653
3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135935996
(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 137097479
1-[2-oxo-2-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethyl]cyclohexane-1-carboxylic acid
CID 148507986
(5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1126936
[(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
[(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
(5R,7S)-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135878976
(4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135414186
(7S)-N-[(5-methylpyrazin-2-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507363
[(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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1251768) is 3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is JBCLIPOWANGODI-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-23(25,26)20-13-18(15-7-2-1-3-8-15)28-21-17(14-27-30(20)21)22(31)29-12-6-10-16-9-4-5-11-19(16)29/h1-5,7-9,11,14,18,20,28H,6,10,12-13H2/t18-,20-/m0/s1.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 426.44 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1251768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).