tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C28H27F3N4O3 — CID 170762206

About tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 170762206) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 170762206
• Molecular Formula: C28H27F3N4O3
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.20
• IUPAC Name: tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC1COc1cnccc1-c1[nH]c2cccnc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F3N4O3/c1-27(2,3)38-26(36)35-13-10-19(35)16-37-22-15-32-12-9-20(22)24-23(25-21(34-24)8-5-11-33-25)17-6-4-7-18(14-17)28(29,30)31/h4-9,11-12,14-15,19,34H,10,13,16H2,1-3H3
• InChIKey: XCZKWTMKWAQXAQ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 170762206) is tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1COc1cnccc1-c1[nH]c2cccnc2c1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is XCZKWTMKWAQXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-27(2,3)38-26(36)35-13-10-19(35)16-37-22-15-32-12-9-20(22)24-23(25-21(34-24)8-5-11-33-25)17-6-4-7-18(14-17)28(29,30)31/h4-9,11-12,14-15,19,34H,10,13,16H2,1-3H3.

What are the key properties of tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 524.54 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 170762206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).