tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate

C28H29F2N5O2 — CID 67959652

About tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 67959652) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate
• PubChem CID: 67959652
• Molecular Formula: C28H29F2N5O2
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.23
• IUPAC Name: tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(Nc2cncc(-c3c[nH]c4ccc(-c5c(F)cccc5F)nc34)c2)C1
• InChI: InChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)35-11-5-6-18(16-35)33-19-12-17(13-31-14-19)20-15-32-24-10-9-23(34-26(20)24)25-21(29)7-4-8-22(25)30/h4,7-10,12-15,18,32-33H,5-6,11,16H2,1-3H3
• InChIKey: JGIFCPQWEOVMSM-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate (CID 67959652) is tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2cncc(-c3c[nH]c4ccc(-c5c(F)cccc5F)nc34)c2)C1.

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

The InChIKey is JGIFCPQWEOVMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)35-11-5-6-18(16-35)33-19-12-17(13-31-14-19)20-15-32-24-10-9-23(34-26(20)24)25-21(29)7-4-8-22(25)30/h4,7-10,12-15,18,32-33H,5-6,11,16H2,1-3H3.

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

tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67959652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).