tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate

C36H38F4N6O4 — CID 155424140

About tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate

tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate (PubChem CID 155424140) has the molecular formula C36H38F4N6O4 and a molecular weight of 694.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate
• PubChem CID: 155424140
• Molecular Formula: C36H38F4N6O4
• Molecular Weight: 694.73 g/mol
• Exact Mass: 694.29
• IUPAC Name: tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(CNCCNC(=O)OC(C)(C)C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C36H38F4N6O4/c1-5-45-32-29(27(44-46(32)26-12-7-6-8-13-26)21-41-18-19-42-34(49)50-35(2,3)4)28(22-14-16-25(37)17-15-22)30(33(45)48)43-31(47)23-10-9-11-24(20-23)36(38,39)40/h6-17,20,28,30,41H,5,18-19,21H2,1-4H3,(H,42,49)(H,43,47)/t28?,30-/m0/s1
• InChIKey: WSXPICMABQSREL-TXDWVUBVSA-N
• XLogP: 5.94
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate (CID 155424140) is tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(CNCCNC(=O)OC(C)(C)C)nn(-c3ccccc3)c21.

What is the InChIKey of tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate?

The InChIKey is WSXPICMABQSREL-TXDWVUBVSA-N. The full InChI is InChI=1S/C36H38F4N6O4/c1-5-45-32-29(27(44-46(32)26-12-7-6-8-13-26)21-41-18-19-42-34(49)50-35(2,3)4)28(22-14-16-25(37)17-15-22)30(33(45)48)43-31(47)23-10-9-11-24(20-23)36(38,39)40/h6-17,20,28,30,41H,5,18-19,21H2,1-4H3,(H,42,49)(H,43,47)/t28?,30-/m0/s1.

What are the key properties of tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate?

tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate has a molecular weight of 694.73 g/mol, XLogP of 5.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate is sourced from PubChem (CID 155424140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).