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

C27H23FN4O2 — CID 135558049

IUPACN-[(4R,5S)-4-(3-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]2c2cccc(F)c2)c1
InChIInChI=1S/C27H23FN4O2/c1-16-8-6-10-19(14-16)26(33)29-24-23(18-9-7-11-20(28)15-18)22-17(2)31-32(25(22)30-27(24)34)21-12-4-3-5-13-21/h3-15,23-24H,1-2H3,(H,29,33)(H,30,34)/t23-,24+/m1/s1
InChIKeyODCJXVSYIXWHEW-RPWUZVMVSA-N
MW454.51 g/mol
LogP4.51
Rot. Bonds4

About 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

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 (PubChem CID 135558049) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4R,5S)-4-(3-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
PubChem CID135558049
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC NameN-[(4R,5S)-4-(3-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]2c2cccc(F)c2)c1
InChIInChI=1S/C27H23FN4O2/c1-16-8-6-10-19(14-16)26(33)29-24-23(18-9-7-11-20(28)15-18)22-17(2)31-32(25(22)30-27(24)34)21-12-4-3-5-13-21/h3-15,23-24H,1-2H3,(H,29,33)(H,30,34)/t23-,24+/m1/s1
InChIKeyODCJXVSYIXWHEW-RPWUZVMVSA-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@H]2c2cccc(F)c2)c1.
What is the InChIKey of 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?
The InChIKey is ODCJXVSYIXWHEW-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-16-8-6-10-19(14-16)26(33)29-24-23(18-9-7-11-20(28)15-18)22-17(2)31-32(25(22)30-27(24)34)21-12-4-3-5-13-21/h3-15,23-24H,1-2H3,(H,29,33)(H,30,34)/t23-,24+/m1/s1.
What are the key properties of 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?
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 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-[(4R,5S)-4-(3-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 135558049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).