tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C28H30ClFN6O2 — CID 90413314

About tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90413314) has the molecular formula C28H30ClFN6O2 and a molecular weight of 537.04 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
• PubChem CID: 90413314
• Molecular Formula: C28H30ClFN6O2
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.21
• IUPAC Name: tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4nc(NCc5cncc(F)c5)ccc4Cl)ccnc3[nH]2)C1
• InChI: InChI=1S/C28H30ClFN6O2/c1-28(2,3)38-27(37)36-10-4-5-18(16-36)23-12-21-20(8-9-32-26(21)34-23)25-22(29)6-7-24(35-25)33-14-17-11-19(30)15-31-13-17/h6-9,11-13,15,18H,4-5,10,14,16H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: CCAOTLUTOLQRHD-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90413314) is tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4nc(NCc5cncc(F)c5)ccc4Cl)ccnc3[nH]2)C1.

What is the InChIKey of tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?

The InChIKey is CCAOTLUTOLQRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O2/c1-28(2,3)38-27(37)36-10-4-5-18(16-36)23-12-21-20(8-9-32-26(21)34-23)25-22(29)6-7-24(35-25)33-14-17-11-19(30)15-31-13-17/h6-9,11-13,15,18H,4-5,10,14,16H2,1-3H3,(H,32,34)(H,33,35).

What are the key properties of tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?

tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 537.04 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90413314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).