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

C27H22F2N4O2 — CID 167242199

IUPAC3-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
SMILESCc1cc(F)cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C27H22F2N4O2/c1-15-12-18(14-20(29)13-15)26(34)30-24-23(17-8-10-19(28)11-9-17)22-16(2)32-33(25(22)31-27(24)35)21-6-4-3-5-7-21/h3-14,23-24H,1-2H3,(H,30,34)(H,31,35)/t23-,24-/m0/s1
InChIKeyLKFIQWSQFWHNLA-ZEQRLZLVSA-N
MW472.50 g/mol
LogP4.65
Rot. Bonds4

About 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

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 (PubChem CID 167242199) has the molecular formula C27H22F2N4O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID167242199
Molecular FormulaC27H22F2N4O2
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name3-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
SMILESCc1cc(F)cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C27H22F2N4O2/c1-15-12-18(14-20(29)13-15)26(34)30-24-23(17-8-10-19(28)11-9-17)22-16(2)32-33(25(22)31-27(24)35)21-6-4-3-5-7-21/h3-14,23-24H,1-2H3,(H,30,34)(H,31,35)/t23-,24-/m0/s1
InChIKeyLKFIQWSQFWHNLA-ZEQRLZLVSA-N
XLogP4.65
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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)-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
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
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
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
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
N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926730

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1.
What is the InChIKey of 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?
The InChIKey is LKFIQWSQFWHNLA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H22F2N4O2/c1-15-12-18(14-20(29)13-15)26(34)30-24-23(17-8-10-19(28)11-9-17)22-16(2)32-33(25(22)31-27(24)35)21-6-4-3-5-7-21/h3-14,23-24H,1-2H3,(H,30,34)(H,31,35)/t23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167242199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).