tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate

C26H25ClFN5O3 — CID 146296430

About tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 146296430) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 146296430
• Molecular Formula: C26H25ClFN5O3
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.16
• IUPAC Name: tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: CN1CCn2c1c(Nc1ccnc3c1ccn3C(=O)OC(C)(C)C)cc(-c1cc(Cl)ccc1F)c2=O
• InChI: InChI=1S/C26H25ClFN5O3/c1-26(2,3)36-25(35)32-10-8-16-20(7-9-29-22(16)32)30-21-14-18(17-13-15(27)5-6-19(17)28)24(34)33-12-11-31(4)23(21)33/h5-10,13-14H,11-12H2,1-4H3,(H,29,30)
• InChIKey: ZYNVQDCCVRSFGK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 146296430) is tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate is CN1CCn2c1c(Nc1ccnc3c1ccn3C(=O)OC(C)(C)C)cc(-c1cc(Cl)ccc1F)c2=O.

What is the InChIKey of tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is ZYNVQDCCVRSFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-26(2,3)36-25(35)32-10-8-16-20(7-9-29-22(16)32)30-21-14-18(17-13-15(27)5-6-19(17)28)24(34)33-12-11-31(4)23(21)33/h5-10,13-14H,11-12H2,1-4H3,(H,29,30).

What are the key properties of tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 509.97 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-(5-chloro-2-fluorophenyl)-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 146296430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).