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

C₂₅H₂₇FN₄O₂ — CID 155569507

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

N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 155569507) has the molecular formula C₂₅H₂₇FN₄O₂ and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• PubChem CID: 155569507
• Molecular Formula: C₂₅H₂₇FN₄O₂
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.21
• IUPAC Name: N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-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)nn3C(C)(C)C)[C@@H]2c2ccc(F)cc2)c1
• InChI: InChI=1S/C25H27FN4O2/c1-14-7-6-8-17(13-14)23(31)27-21-20(16-9-11-18(26)12-10-16)19-15(2)29-30(25(3,4)5)22(19)28-24(21)32/h6-13,20-21H,1-5H3,(H,27,31)(H,28,32)/t20-,21-/m0/s1
• InChIKey: MLUAFFWDAMQMEX-SFTDATJTSA-N
• XLogP: 4.28
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The IUPAC name of N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 155569507) is N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The canonical SMILES for N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-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)nn3C(C)(C)C)[C@@H]2c2ccc(F)cc2)c1.

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

The InChIKey is MLUAFFWDAMQMEX-SFTDATJTSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-14-7-6-8-17(13-14)23(31)27-21-20(16-9-11-18(26)12-10-16)19-15(2)29-30(25(3,4)5)22(19)28-24(21)32/h6-13,20-21H,1-5H3,(H,27,31)(H,28,32)/t20-,21-/m0/s1.

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

N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 434.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 155569507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155569507 — identifiers, structure, computed properties (public domain)

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