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

C29H30ClF2N5O2 — CID 90411984

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

tert-butyl 4-[4-[3-chloro-6-[(2,5-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90411984) has the molecular formula C29H30ClF2N5O2 and a molecular weight of 554.04 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-chloro-6-[(2,5-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-chloro-6-[(2,5-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
• PubChem CID: 90411984
• Molecular Formula: C29H30ClF2N5O2
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.21
• IUPAC Name: tert-butyl 4-[4-[3-chloro-6-[(2,5-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc3c(-c4nc(NCc5cc(F)ccc5F)ccc4Cl)ccnc3[nH]2)CC1
• InChI: InChI=1S/C29H30ClF2N5O2/c1-29(2,3)39-28(38)37-12-9-17(10-13-37)24-15-21-20(8-11-33-27(21)35-24)26-22(30)5-7-25(36-26)34-16-18-14-19(31)4-6-23(18)32/h4-8,11,14-15,17H,9-10,12-13,16H2,1-3H3,(H,33,35)(H,34,36)
• InChIKey: UNUIEWGIGITHPB-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[3-chloro-6-[(2,5-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90411984) is tert-butyl 4-[4-[3-chloro-6-[(2,5-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[3-chloro-6-[(2,5-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(-c4nc(NCc5cc(F)ccc5F)ccc4Cl)ccnc3[nH]2)CC1.

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

The InChIKey is UNUIEWGIGITHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O2/c1-29(2,3)39-28(38)37-12-9-17(10-13-37)24-15-21-20(8-11-33-27(21)35-24)26-22(30)5-7-25(36-26)34-16-18-14-19(31)4-6-23(18)32/h4-8,11,14-15,17H,9-10,12-13,16H2,1-3H3,(H,33,35)(H,34,36).

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

tert-butyl 4-[4-[3-chloro-6-[(2,5-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 554.04 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-chloro-6-[(2,5-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90411984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).