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

C28H22ClN5O2 — CID 154775666

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

4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (PubChem CID 154775666) has the molecular formula C28H22ClN5O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
• PubChem CID: 154775666
• Molecular Formula: C28H22ClN5O2
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.15
• IUPAC Name: 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
• SMILES: Cc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H]3c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C28H22ClN5O2/c1-16-3-13-22(14-4-16)34-26-23(17(2)33-34)24(19-7-5-18(15-30)6-8-19)25(28(36)32-26)31-27(35)20-9-11-21(29)12-10-20/h3-14,24-25H,1-2H3,(H,31,35)(H,32,36)/t24-,25+/m1/s1
• InChIKey: INHBALSNEHCJTH-RPBOFIJWSA-N
• XLogP: 4.90
• TPSA: 99.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?

The IUPAC name of 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (CID 154775666) is 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is Cc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H]3c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?

The InChIKey is INHBALSNEHCJTH-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H22ClN5O2/c1-16-3-13-22(14-4-16)34-26-23(17(2)33-34)24(19-7-5-18(15-30)6-8-19)25(28(36)32-26)31-27(35)20-9-11-21(29)12-10-20/h3-14,24-25H,1-2H3,(H,31,35)(H,32,36)/t24-,25+/m1/s1.

What are the key properties of 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?

4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide has a molecular weight of 495.97 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 154775666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).