tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C28H28ClFN4O3 — CID 170762552

About tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 170762552) has the molecular formula C28H28ClFN4O3 and a molecular weight of 523.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 170762552
• Molecular Formula: C28H28ClFN4O3
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.18
• IUPAC Name: tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1cc(Cl)ccc1F
• InChI: InChI=1S/C28H28ClFN4O3/c1-28(2,3)37-27(35)34-13-5-6-18(34)16-36-23-15-31-12-10-19(23)25-24(20-14-17(29)8-9-21(20)30)26-22(33-25)7-4-11-32-26/h4,7-12,14-15,18,33H,5-6,13,16H2,1-3H3/t18-/m0/s1
• InChIKey: KWKJJIXTUITDRV-SFHVURJKSA-N
• XLogP: 6.86
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 170762552) is tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1cc(Cl)ccc1F.

What is the InChIKey of tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is KWKJJIXTUITDRV-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28ClFN4O3/c1-28(2,3)37-27(35)34-13-5-6-18(34)16-36-23-15-31-12-10-19(23)25-24(20-14-17(29)8-9-21(20)30)26-22(33-25)7-4-11-32-26/h4,7-12,14-15,18,33H,5-6,13,16H2,1-3H3/t18-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 523.01 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170762552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).