tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate

C25H30ClF2N5O3 — CID 130391361

About tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate (PubChem CID 130391361) has the molecular formula C25H30ClF2N5O3 and a molecular weight of 522.00 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate
• PubChem CID: 130391361
• Molecular Formula: C25H30ClF2N5O3
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.20
• IUPAC Name: tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate
• SMILES: Cc1nc2nc(NCc3c(F)cc(OCC4CCN(C(=O)OC(C)(C)C)CC4)cc3F)c(Cl)cc2[nH]1
• InChI: InChI=1S/C25H30ClF2N5O3/c1-14-30-21-11-18(26)22(32-23(21)31-14)29-12-17-19(27)9-16(10-20(17)28)35-13-15-5-7-33(8-6-15)24(34)36-25(2,3)4/h9-11,15H,5-8,12-13H2,1-4H3,(H2,29,30,31,32)
• InChIKey: UMLDFNVUAFITFU-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate (CID 130391361) is tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate is Cc1nc2nc(NCc3c(F)cc(OCC4CCN(C(=O)OC(C)(C)C)CC4)cc3F)c(Cl)cc2[nH]1.

What is the InChIKey of tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate?

The InChIKey is UMLDFNVUAFITFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N5O3/c1-14-30-21-11-18(26)22(32-23(21)31-14)29-12-17-19(27)9-16(10-20(17)28)35-13-15-5-7-33(8-6-15)24(34)36-25(2,3)4/h9-11,15H,5-8,12-13H2,1-4H3,(H2,29,30,31,32).

What are the key properties of tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 522.00 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130391361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).