tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate

C33H40F3N5O7 — CID 134607405

About tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate

tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate (PubChem CID 134607405) has the molecular formula C33H40F3N5O7 and a molecular weight of 675.71 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate
• PubChem CID: 134607405
• Molecular Formula: C33H40F3N5O7
• Molecular Weight: 675.71 g/mol
• Exact Mass: 675.29
• IUPAC Name: tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate
• SMILES: COc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3CCCCCNC(=O)OC(C)(C)C)cc1OC
• InChI: InChI=1S/C33H40F3N5O7/c1-32(2,3)48-31(44)37-16-9-6-10-17-41-28-23(39-29(42)22-11-7-8-12-25(22)47-33(34,35)36)15-18-40(24(28)20-38-41)30(43)21-13-14-26(45-4)27(19-21)46-5/h7-8,11-14,19-20,23H,6,9-10,15-18H2,1-5H3,(H,37,44)(H,39,42)
• InChIKey: XBQDWDMBFUHPAY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 133.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate (CID 134607405) is tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate is COc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3CCCCCNC(=O)OC(C)(C)C)cc1OC.

What is the InChIKey of tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate?

The InChIKey is XBQDWDMBFUHPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N5O7/c1-32(2,3)48-31(44)37-16-9-6-10-17-41-28-23(39-29(42)22-11-7-8-12-25(22)47-33(34,35)36)15-18-40(24(28)20-38-41)30(43)21-13-14-26(45-4)27(19-21)46-5/h7-8,11-14,19-20,23H,6,9-10,15-18H2,1-5H3,(H,37,44)(H,39,42).

What are the key properties of tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate?

tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate has a molecular weight of 675.71 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate is sourced from PubChem (CID 134607405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).