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

C26H20ClFN4O2 — CID 155564374

IUPAC3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N2
InChIInChI=1S/C26H20ClFN4O2/c1-15-21-22(16-10-12-19(28)13-11-16)23(29-25(33)17-6-5-7-18(27)14-17)26(34)30-24(21)32(31-15)20-8-3-2-4-9-20/h2-14,22-23H,1H3,(H,29,33)(H,30,34)/t22-,23+/m1/s1
InChIKeyHJQIPOSHLZQDGA-PKTZIBPZSA-N
MW474.92 g/mol
LogP4.86
Rot. Bonds4

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

3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (PubChem CID 155564374) has the molecular formula C26H20ClFN4O2 and a molecular weight of 474.92 g/mol. Its IUPAC name is 3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
PubChem CID155564374
Molecular FormulaC26H20ClFN4O2
Molecular Weight474.92 g/mol
Exact Mass474.13
IUPAC Name3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N2
InChIInChI=1S/C26H20ClFN4O2/c1-15-21-22(16-10-12-19(28)13-11-16)23(29-25(33)17-6-5-7-18(27)14-17)26(34)30-24(21)32(31-15)20-8-3-2-4-9-20/h2-14,22-23H,1H3,(H,29,33)(H,30,34)/t22-,23+/m1/s1
InChIKeyHJQIPOSHLZQDGA-PKTZIBPZSA-N
XLogP4.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (CID 155564374) is 3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N2.
What is the InChIKey of 3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The InChIKey is HJQIPOSHLZQDGA-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H20ClFN4O2/c1-15-21-22(16-10-12-19(28)13-11-16)23(29-25(33)17-6-5-7-18(27)14-17)26(34)30-24(21)32(31-15)20-8-3-2-4-9-20/h2-14,22-23H,1H3,(H,29,33)(H,30,34)/t22-,23+/m1/s1.
What are the key properties of 3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide has a molecular weight of 474.92 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 155564374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).