3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide

C28H23F3N4O2 — CID 164940398

IUPAC3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H23F3N4O2/c1-16-7-6-8-19(15-16)26(36)32-24-23(18-11-13-20(14-12-18)28(29,30)31)22-17(2)34-35(25(22)33-27(24)37)21-9-4-3-5-10-21/h3-15,23-24H,1-2H3,(H,32,36)(H,33,37)/t23-,24+/m0/s1
InChIKeyBRPFUAUWBLOFQY-BJKOFHAPSA-N
MW504.51 g/mol
LogP5.39
Rot. Bonds4

About 3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide

3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (PubChem CID 164940398) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is 3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
PubChem CID164940398
Molecular FormulaC28H23F3N4O2
Molecular Weight504.51 g/mol
Exact Mass504.18
IUPAC Name3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H23F3N4O2/c1-16-7-6-8-19(15-16)26(36)32-24-23(18-11-13-20(14-12-18)28(29,30)31)22-17(2)34-35(25(22)33-27(24)37)21-9-4-3-5-10-21/h3-15,23-24H,1-2H3,(H,32,36)(H,33,37)/t23-,24+/m0/s1
InChIKeyBRPFUAUWBLOFQY-BJKOFHAPSA-N
XLogP5.39
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(4R,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135558048
3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 155541465
N-[(4S,5S)-1,4-bis(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 167242094
N-[(4R,5S)-4-(3-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 135558049
N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926723
N-[(4S,5R)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827078
N-[(4R,5R)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827079
3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1-phenyl-4-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 155559182
N-[4-(4-bromophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135750287
N-[(4R,5R)-3-methyl-1-(4-methylphenyl)-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926740
3-fluoro-N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-5-methylbenzamide
CID 167242199
N-[4-(3,4-difluorophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 167975398

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (CID 164940398) is 3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is Cc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The InChIKey is BRPFUAUWBLOFQY-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c1-16-7-6-8-19(15-16)26(36)32-24-23(18-11-13-20(14-12-18)28(29,30)31)22-17(2)34-35(25(22)33-27(24)37)21-9-4-3-5-10-21/h3-15,23-24H,1-2H3,(H,32,36)(H,33,37)/t23-,24+/m0/s1.
What are the key properties of 3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide has a molecular weight of 504.51 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 164940398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).