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

C37H33F4N5O5 — CID 176733731

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

methyl 2-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylcarbamoyl]cyclopentene-1-carboxylate (PubChem CID 176733731) has the molecular formula C37H33F4N5O5 and a molecular weight of 703.69 g/mol. Its IUPAC name is methyl 2-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylcarbamoyl]cyclopentene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylcarbamoyl]cyclopentene-1-carboxylate
• PubChem CID: 176733731
• Molecular Formula: C37H33F4N5O5
• Molecular Weight: 703.69 g/mol
• Exact Mass: 703.24
• IUPAC Name: methyl 2-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylcarbamoyl]cyclopentene-1-carboxylate
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)C3=C(C(=O)OC)CCC3)nn(-c3ccccc3)c21
• InChI: InChI=1S/C37H33F4N5O5/c1-3-45-34-30(28(44-46(34)25-11-5-4-6-12-25)20-42-33(48)26-13-8-14-27(26)36(50)51-2)29(21-15-17-24(38)18-16-21)31(35(45)49)43-32(47)22-9-7-10-23(19-22)37(39,40)41/h4-7,9-12,15-19,29,31H,3,8,13-14,20H2,1-2H3,(H,42,48)(H,43,47)/t29-,31-/m0/s1
• InChIKey: GQDHVUZALHZXQR-SMCANUKXSA-N
• XLogP: 5.60
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.69
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylcarbamoyl]cyclopentene-1-carboxylate (CID 176733731) is methyl 2-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylcarbamoyl]cyclopentene-1-carboxylate.

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

The canonical SMILES for methyl 2-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylcarbamoyl]cyclopentene-1-carboxylate is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)C3=C(C(=O)OC)CCC3)nn(-c3ccccc3)c21.

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

The InChIKey is GQDHVUZALHZXQR-SMCANUKXSA-N. The full InChI is InChI=1S/C37H33F4N5O5/c1-3-45-34-30(28(44-46(34)25-11-5-4-6-12-25)20-42-33(48)26-13-8-14-27(26)36(50)51-2)29(21-15-17-24(38)18-16-21)31(35(45)49)43-32(47)22-9-7-10-23(19-22)37(39,40)41/h4-7,9-12,15-19,29,31H,3,8,13-14,20H2,1-2H3,(H,42,48)(H,43,47)/t29-,31-/m0/s1.

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

methyl 2-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylcarbamoyl]cyclopentene-1-carboxylate has a molecular weight of 703.69 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylcarbamoyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 176733731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).