ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate

C27H26F4N4O4 — CID 164940383

About ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate

ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate (PubChem CID 164940383) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate
• PubChem CID: 164940383
• Molecular Formula: C27H26F4N4O4
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.19
• IUPAC Name: ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate
• SMILES: CCOC(=O)Cn1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1
• InChI: InChI=1S/C27H26F4N4O4/c1-4-34-25-21(15(3)33-35(25)14-20(36)39-5-2)22(16-9-11-19(28)12-10-16)23(26(34)38)32-24(37)17-7-6-8-18(13-17)27(29,30)31/h6-13,22-23H,4-5,14H2,1-3H3,(H,32,37)/t22-,23-/m0/s1
• InChIKey: IJPIGCQDYZVEPJ-GOTSBHOMSA-N
• XLogP: 4.21
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate?

The IUPAC name of ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate (CID 164940383) is ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate?

The canonical SMILES for ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1.

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

The InChIKey is IJPIGCQDYZVEPJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H26F4N4O4/c1-4-34-25-21(15(3)33-35(25)14-20(36)39-5-2)22(16-9-11-19(28)12-10-16)23(26(34)38)32-24(37)17-7-6-8-18(13-17)27(29,30)31/h6-13,22-23H,4-5,14H2,1-3H3,(H,32,37)/t22-,23-/m0/s1.

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

ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate has a molecular weight of 546.52 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate is sourced from PubChem (CID 164940383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).