N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide

C23H22F2N4O4 — CID 135558221

IUPACN-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C23H22F2N4O4/c1-11-18-19(12-5-7-14(24)15(25)9-12)20(23(31)27-21(18)29(2)28-11)26-22(30)13-6-8-16(32-3)17(10-13)33-4/h5-10,19-20H,1-4H3,(H,26,30)(H,27,31)/t19-,20+/m1/s1
InChIKeyMPYULWNPYAVFKD-UXHICEINSA-N
MW456.45 g/mol
LogP2.91
Rot. Bonds5

About N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide

N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide (PubChem CID 135558221) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide
PubChem CID135558221
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC NameN-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C23H22F2N4O4/c1-11-18-19(12-5-7-14(24)15(25)9-12)20(23(31)27-21(18)29(2)28-11)26-22(30)13-6-8-16(32-3)17(10-13)33-4/h5-10,19-20H,1-4H3,(H,26,30)(H,27,31)/t19-,20+/m1/s1
InChIKeyMPYULWNPYAVFKD-UXHICEINSA-N
XLogP2.91
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4R,5S)-4-(3,4-dichlorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide
CID 135558191
N-[(4R,5S)-4-(3,5-dimethoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide
CID 135558051
N-[(4S,5S)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084704
N-[(4R,5S)-4-(3-methoxy-4-propoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135558067
3,4-dimethoxy-N-[(4S,5R)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4S,5R)-4-(4-ethoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4S,5R)-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide;N-[(4S,5R)-4-(3-methoxy-4-propoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 160580107
N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084757
N-[(4R,5S)-4-(4-ethylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4,5-trimethoxybenzamide
CID 135760787
N-[(4S,5R)-4-(4-chlorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137269164
N-[(4R,5R)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084750
4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135616609
N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135837059
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 N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide (CID 135558221) is N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide?
The InChIKey is MPYULWNPYAVFKD-UXHICEINSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-11-18-19(12-5-7-14(24)15(25)9-12)20(23(31)27-21(18)29(2)28-11)26-22(30)13-6-8-16(32-3)17(10-13)33-4/h5-10,19-20H,1-4H3,(H,26,30)(H,27,31)/t19-,20+/m1/s1.
What are the key properties of N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide?
N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide has a molecular weight of 456.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 135558221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).