tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate

C26H29F2N3O4 — CID 91200726

About tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate

tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate (PubChem CID 91200726) has the molecular formula C26H29F2N3O4 and a molecular weight of 485.53 g/mol. Its IUPAC name is tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
• PubChem CID: 91200726
• Molecular Formula: C26H29F2N3O4
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.21
• IUPAC Name: tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
• SMILES: CC(C)Oc1nc(N(Cc2cccnc2)c2cccc(C(=O)OC(C)(C)C)c2)ccc1OC(F)F
• InChI: InChI=1S/C26H29F2N3O4/c1-17(2)33-23-21(34-25(27)28)11-12-22(30-23)31(16-18-8-7-13-29-15-18)20-10-6-9-19(14-20)24(32)35-26(3,4)5/h6-15,17,25H,16H2,1-5H3
• InChIKey: WKSRDSSWUHSUKD-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate?

The IUPAC name of tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate (CID 91200726) is tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate.

What is the SMILES notation for tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate?

The canonical SMILES for tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate is CC(C)Oc1nc(N(Cc2cccnc2)c2cccc(C(=O)OC(C)(C)C)c2)ccc1OC(F)F.

What is the InChIKey of tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate?

The InChIKey is WKSRDSSWUHSUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O4/c1-17(2)33-23-21(34-25(27)28)11-12-22(30-23)31(16-18-8-7-13-29-15-18)20-10-6-9-19(14-20)24(32)35-26(3,4)5/h6-15,17,25H,16H2,1-5H3.

What are the key properties of tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate?

tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate has a molecular weight of 485.53 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 91200726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).