3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

C22H18F4N4O3 — CID 118693738

IUPAC3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)cc1F
InChIInChI=1S/C22H18F4N4O3/c1-12-11-29(15-6-4-14(5-7-15)22(24,25)26)21(32)19-17(10-27-30(12)19)28-20(31)13-3-8-18(33-2)16(23)9-13/h3-10,12H,11H2,1-2H3,(H,28,31)/t12-/m0/s1
InChIKeyXWYUBLDHRGUQEK-LBPRGKRZSA-N
MW462.40 g/mol
LogP4.52
Rot. Bonds4

About 3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 118693738) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
PubChem CID118693738
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)cc1F
InChIInChI=1S/C22H18F4N4O3/c1-12-11-29(15-6-4-14(5-7-15)22(24,25)26)21(32)19-17(10-27-30(12)19)28-20(31)13-3-8-18(33-2)16(23)9-13/h3-10,12H,11H2,1-2H3,(H,28,31)/t12-/m0/s1
InChIKeyXWYUBLDHRGUQEK-LBPRGKRZSA-N
XLogP4.52
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693704
N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693863
6-methoxy-N-[7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]pyridine-3-carboxamide
CID 145008379
2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693712
N-[(7R)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]pyridine-3-carboxamide
CID 118693814
N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazole-2-carboxamide
CID 118693869
6-amino-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]pyridazine-3-carboxamide
CID 118693839
2-(methylamino)-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]pyridine-3-carboxamide
CID 118693774
3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 170712845
N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 140801521
3-cyano-N-[(6R,7R)-6,7-dimethyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
CID 170713333
N-[(7S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide
CID 118693752

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (CID 118693738) is 3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The InChIKey is XWYUBLDHRGUQEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c1-12-11-29(15-6-4-14(5-7-15)22(24,25)26)21(32)19-17(10-27-30(12)19)28-20(31)13-3-8-18(33-2)16(23)9-13/h3-10,12H,11H2,1-2H3,(H,28,31)/t12-/m0/s1.
What are the key properties of 3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide has a molecular weight of 462.40 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 118693738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).