2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

C31H33F3N6O2 — CID 118396148

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3ncc(-c5ccccc5)o3)CC4)C[C@H]2C)n1
InChIInChI=1S/C31H33F3N6O2/c1-20-15-21(2)40(36-20)19-29(41)39-14-13-37(17-22(39)3)27-10-9-26(31(32,33)34)24-11-12-38(18-25(24)27)30-35-16-28(42-30)23-7-5-4-6-8-23/h4-10,15-16,22H,11-14,17-19H2,1-3H3/t22-/m1/s1
InChIKeyGYYCZJZBODZOHD-JOCHJYFZSA-N
MW578.64 g/mol
LogP5.47
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396148) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
PubChem CID118396148
Molecular FormulaC31H33F3N6O2
Molecular Weight578.64 g/mol
Exact Mass578.26
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3ncc(-c5ccccc5)o3)CC4)C[C@H]2C)n1
InChIInChI=1S/C31H33F3N6O2/c1-20-15-21(2)40(36-20)19-29(41)39-14-13-37(17-22(39)3)27-10-9-26(31(32,33)34)24-11-12-38(18-25(24)27)30-35-16-28(42-30)23-7-5-4-6-8-23/h4-10,15-16,22H,11-14,17-19H2,1-3H3/t22-/m1/s1
InChIKeyGYYCZJZBODZOHD-JOCHJYFZSA-N
XLogP5.47
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

(1S,2S,3S)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135343616
1-[(2R)-4-[2-(1,3-benzoxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 118396168
(1R,2S,3R)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342716
(1R,2R,3R)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342978
(1S,2R,3S)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135343178
2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049569
2-[5-methyl-4-[4-[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049677
US12486251, Example 29
CID 167524034
[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 57389461
[(1R,6S)-8-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 57405648
[(1R,6S)-8-[5-(3-fluorophenyl)-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57406160
[(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57406161

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396148) is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3ncc(-c5ccccc5)o3)CC4)C[C@H]2C)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
The InChIKey is GYYCZJZBODZOHD-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-20-15-21(2)40(36-20)19-29(41)39-14-13-37(17-22(39)3)27-10-9-26(31(32,33)34)24-11-12-38(18-25(24)27)30-35-16-28(42-30)23-7-5-4-6-8-23/h4-10,15-16,22H,11-14,17-19H2,1-3H3/t22-/m1/s1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 578.64 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).