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

C32H28F4N4O4 — CID 164612362

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

ethyl 5-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]-2-fluorobenzoate (PubChem CID 164612362) has the molecular formula C32H28F4N4O4 and a molecular weight of 608.59 g/mol. Its IUPAC name is ethyl 5-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: ethyl 5-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]-2-fluorobenzoate
• PubChem CID: 164612362
• Molecular Formula: C32H28F4N4O4
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.20
• IUPAC Name: ethyl 5-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]-2-fluorobenzoate
• SMILES: CCOC(=O)c1cc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)ccc1F
• InChI: InChI=1S/C32H28F4N4O4/c1-4-39-29-25(18(3)38-40(29)22-12-7-6-8-13-22)26(19-14-15-24(33)23(17-19)31(43)44-5-2)27(30(39)42)37-28(41)20-10-9-11-21(16-20)32(34,35)36/h6-17,26-27H,4-5H2,1-3H3,(H,37,41)/t26-,27-/m0/s1
• InChIKey: AIKJZFDBIUTWIT-SVBPBHIXSA-N
• XLogP: 5.81
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]-2-fluorobenzoate (CID 164612362) is ethyl 5-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]-2-fluorobenzoate.

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

The canonical SMILES for ethyl 5-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]-2-fluorobenzoate is CCOC(=O)c1cc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)ccc1F.

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

The InChIKey is AIKJZFDBIUTWIT-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H28F4N4O4/c1-4-39-29-25(18(3)38-40(29)22-12-7-6-8-13-22)26(19-14-15-24(33)23(17-19)31(43)44-5-2)27(30(39)42)37-28(41)20-10-9-11-21(16-20)32(34,35)36/h6-17,26-27H,4-5H2,1-3H3,(H,37,41)/t26-,27-/m0/s1.

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

ethyl 5-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]-2-fluorobenzoate has a molecular weight of 608.59 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 164612362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).