tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate

C32H34F2N4O6 — CID 162624794

About tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate

tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate (PubChem CID 162624794) has the molecular formula C32H34F2N4O6 and a molecular weight of 608.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate
• PubChem CID: 162624794
• Molecular Formula: C32H34F2N4O6
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.24
• IUPAC Name: tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C32H34F2N4O6/c1-19-9-12-25(38-28(40)31(13-14-31)22-10-11-23-24(18-22)43-32(33,34)42-23)37-26(19)20-7-5-8-21(17-20)27(39)35-15-6-16-36-29(41)44-30(2,3)4/h5,7-12,17-18H,6,13-16H2,1-4H3,(H,35,39)(H,36,41)(H,37,38,40)
• InChIKey: QRJYSWLNLQHEDV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	5.69
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-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate (CID 162624794) is tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCNC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate?

The InChIKey is QRJYSWLNLQHEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O6/c1-19-9-12-25(38-28(40)31(13-14-31)22-10-11-23-24(18-22)43-32(33,34)42-23)37-26(19)20-7-5-8-21(17-20)27(39)35-15-6-16-36-29(41)44-30(2,3)4/h5,7-12,17-18H,6,13-16H2,1-4H3,(H,35,39)(H,36,41)(H,37,38,40).

What are the key properties of tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate?

tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate has a molecular weight of 608.64 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]propyl]carbamate is sourced from PubChem (CID 162624794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).