N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

C26H27FN4O2 — CID 155424237

About N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 155424237) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• PubChem CID: 155424237
• Molecular Formula: C26H27FN4O2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.21
• IUPAC Name: N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(C3CC3)c21
• InChI: InChI=1S/C26H27FN4O2/c1-4-30-25-21(16(3)29-31(25)20-12-13-20)22(17-8-10-19(27)11-9-17)23(26(30)33)28-24(32)18-7-5-6-15(2)14-18/h5-11,14,20,22-23H,4,12-13H2,1-3H3,(H,28,32)/t22-,23-/m0/s1
• InChIKey: KNLYOLJFIHTAAA-GOTSBHOMSA-N
• XLogP: 4.27
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The IUPAC name of N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 155424237) is N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The canonical SMILES for N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(C3CC3)c21.

What is the InChIKey of N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The InChIKey is KNLYOLJFIHTAAA-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-4-30-25-21(16(3)29-31(25)20-12-13-20)22(17-8-10-19(27)11-9-17)23(26(30)33)28-24(32)18-7-5-6-15(2)14-18/h5-11,14,20,22-23H,4,12-13H2,1-3H3,(H,28,32)/t22-,23-/m0/s1.

What are the key properties of N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 446.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-1-cyclopropyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 155424237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).