azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C27H27F2N5O3 — CID 72721302

About azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 72721302) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

• Compound Name: azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• PubChem CID: 72721302
• Molecular Formula: C27H27F2N5O3
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.21
• IUPAC Name: azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• SMILES: Cc1nc2ccc(-c3ccc(N4C[C@@H]5C(C(=O)[O-])[C@@H]5C4)nc3)cn2c1Cc1ccccc1OC(F)F.[NH4+]
• InChI: InChI=1S/C27H24F2N4O3.H3N/c1-15-21(10-16-4-2-3-5-22(16)36-27(28)29)33-12-18(7-9-24(33)31-15)17-6-8-23(30-11-17)32-13-19-20(14-32)25(19)26(34)35;/h2-9,11-12,19-20,25,27H,10,13-14H2,1H3,(H,34,35);1H3/t19-,20+,25?
• InChIKey: OQAGSKYHDHNVIO-SJVBUXAZSA-N
• XLogP: 3.71
• TPSA: 119.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The IUPAC name of azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 72721302) is azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

What is the SMILES notation for azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The canonical SMILES for azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is Cc1nc2ccc(-c3ccc(N4C[C@@H]5C(C(=O)[O-])[C@@H]5C4)nc3)cn2c1Cc1ccccc1OC(F)F.[NH4+].

What is the InChIKey of azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The InChIKey is OQAGSKYHDHNVIO-SJVBUXAZSA-N. The full InChI is InChI=1S/C27H24F2N4O3.H3N/c1-15-21(10-16-4-2-3-5-22(16)36-27(28)29)33-12-18(7-9-24(33)31-15)17-6-8-23(30-11-17)32-13-19-20(14-32)25(19)26(34)35;/h2-9,11-12,19-20,25,27H,10,13-14H2,1H3,(H,34,35);1H3/t19-,20+,25?;.

What are the key properties of azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 507.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azanium (1S,5R)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 72721302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).