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

C27H23FN4O2 — CID 137084771

IUPACN-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C27H23FN4O2/c1-16-7-6-8-19(15-16)26(33)29-24-23(18-11-13-20(28)14-12-18)22-17(2)31-32(25(22)30-27(24)34)21-9-4-3-5-10-21/h3-15,23-24H,1-2H3,(H,29,33)(H,30,34)/t23-,24+/m0/s1
InChIKeyJMCVHDFAOJYPMF-BJKOFHAPSA-N
MW454.51 g/mol
LogP4.51
Rot. Bonds4

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

N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 137084771) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
PubChem CID137084771
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC NameN-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C27H23FN4O2/c1-16-7-6-8-19(15-16)26(33)29-24-23(18-11-13-20(28)14-12-18)22-17(2)31-32(25(22)30-27(24)34)21-9-4-3-5-10-21/h3-15,23-24H,1-2H3,(H,29,33)(H,30,34)/t23-,24+/m0/s1
InChIKeyJMCVHDFAOJYPMF-BJKOFHAPSA-N
XLogP4.51
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155937487
n-(1,3-Diphenyl-1h-pyrazol-5-yl)-4-fluorobenzamide
CID 11164167
3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 137084692
N-(2,5-Diphenyl-2H-pyrazol-3-yl)-3-fluoro-benzamide
CID 11451163
3-trifluoromethyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11675856
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25175712
2-(4-Fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983741
4-ethyl-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide
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US12409171, Name RG-0007413
CID 155415365
US12409171, Name RG-0008861
CID 155424135
US12409171, Name RG-0013807
CID 155424218
US12409171, Name RG-0008875
CID 155424234

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The IUPAC name of N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 137084771) is N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1.
What is the InChIKey of N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The InChIKey is JMCVHDFAOJYPMF-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-16-7-6-8-19(15-16)26(33)29-24-23(18-11-13-20(28)14-12-18)22-17(2)31-32(25(22)30-27(24)34)21-9-4-3-5-10-21/h3-15,23-24H,1-2H3,(H,29,33)(H,30,34)/t23-,24+/m0/s1.
What are the key properties of N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 454.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 137084771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).