tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate

C28H28FN5O3 — CID 175198766

About tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 175198766) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 175198766
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(-c3cnc4[nH]cc(C(=O)c5ccc(F)cc5)c4c3)ccn2)CC1
• InChI: InChI=1S/C28H28FN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)24-15-19(8-9-30-24)20-14-22-23(17-32-26(22)31-16-20)25(35)18-4-6-21(29)7-5-18/h4-9,14-17H,10-13H2,1-3H3,(H,31,32)
• InChIKey: KHTPQJBECNALJV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 175198766) is tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cnc4[nH]cc(C(=O)c5ccc(F)cc5)c4c3)ccn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is KHTPQJBECNALJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)24-15-19(8-9-30-24)20-14-22-23(17-32-26(22)31-16-20)25(35)18-4-6-21(29)7-5-18/h4-9,14-17H,10-13H2,1-3H3,(H,31,32).

What are the key properties of tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 501.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 175198766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).