N-[(4S,5S)-1-butan-2-yl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

C₂₇H₃₁FN₄O₂ — CID 155424135

About N-[(4S,5S)-1-butan-2-yl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

N-[(4S,5S)-1-butan-2-yl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 155424135) has the molecular formula C₂₇H₃₁FN₄O₂ and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[(4S,5S)-1-butan-2-yl-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-butan-2-yl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• PubChem CID: 155424135
• Molecular Formula: C₂₇H₃₁FN₄O₂
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.24
• IUPAC Name: N-[(4S,5S)-1-butan-2-yl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• SMILES: CCC(C)n1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1
• InChI: InChI=1S/C27H31FN4O2/c1-6-17(4)32-26-22(18(5)30-32)23(19-11-13-21(28)14-12-19)24(27(34)31(26)7-2)29-25(33)20-10-8-9-16(3)15-20/h8-15,17,23-24H,6-7H2,1-5H3,(H,29,33)/t17?,23-,24-/m0/s1
• InChIKey: OPQKEMMZXJPRJP-BLFAFILHSA-N
• XLogP: 4.91
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-butan-2-yl-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-butan-2-yl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 155424135) is N-[(4S,5S)-1-butan-2-yl-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-butan-2-yl-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-butan-2-yl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is CCC(C)n1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1.

What is the InChIKey of N-[(4S,5S)-1-butan-2-yl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The InChIKey is OPQKEMMZXJPRJP-BLFAFILHSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-6-17(4)32-26-22(18(5)30-32)23(19-11-13-21(28)14-12-19)24(27(34)31(26)7-2)29-25(33)20-10-8-9-16(3)15-20/h8-15,17,23-24H,6-7H2,1-5H3,(H,29,33)/t17?,23-,24-/m0/s1.

What are the key properties of N-[(4S,5S)-1-butan-2-yl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

N-[(4S,5S)-1-butan-2-yl-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 462.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-1-butan-2-yl-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 155424135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155424135 — identifiers, structure, computed properties (public domain)

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