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

C26H22FN5O2 — CID 155550947

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

N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 155550947) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• PubChem CID: 155550947
• Molecular Formula: C26H22FN5O2
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.18
• IUPAC Name: N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)nc2)c1
• InChI: InChI=1S/C26H22FN5O2/c1-15-7-6-8-17(13-15)25(33)29-23-22(18-11-12-20(27)28-14-18)21-16(2)31-32(24(21)30-26(23)34)19-9-4-3-5-10-19/h3-14,22-23H,1-2H3,(H,29,33)(H,30,34)/t22-,23-/m0/s1
• InChIKey: PKZSTHBGNYEKDH-GOTSBHOMSA-N
• XLogP: 3.91
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-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,5S)-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 155550947) is N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-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,5S)-4-(6-fluoro-3-pyridinyl)-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,5S)-4-(6-fluoro-3-pyridinyl)-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)nc2)c1.

What is the InChIKey of N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The InChIKey is PKZSTHBGNYEKDH-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-15-7-6-8-17(13-15)25(33)29-23-22(18-11-12-20(27)28-14-18)21-16(2)31-32(24(21)30-26(23)34)19-9-4-3-5-10-19/h3-14,22-23H,1-2H3,(H,29,33)(H,30,34)/t22-,23-/m0/s1.

What are the key properties of N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 455.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 155550947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).