tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid

C31H35F5N4O6 — CID 129068697

About tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 129068697) has the molecular formula C31H35F5N4O6 and a molecular weight of 654.63 g/mol. Its IUPAC name is tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 129068697
• Molecular Formula: C31H35F5N4O6
• Molecular Weight: 654.63 g/mol
• Exact Mass: 654.25
• IUPAC Name: tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC1CC2CCCC(C1)N2C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H34F2N4O4.C2HF3O2/c1-17-25(34-13-7-12-24(26(34)32-17)38-16-21-22(30)10-6-11-23(21)31)27(36)33-18-14-19-8-5-9-20(15-18)35(19)28(37)39-29(2,3)4;3-2(4,5)1(6)7/h6-7,10-13,18-20H,5,8-9,14-16H2,1-4H3,(H,33,36);(H,6,7)
• InChIKey: HQGZYCRLNPJALS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.63
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid (CID 129068697) is tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid is Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC1CC2CCCC(C1)N2C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is HQGZYCRLNPJALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O4.C2HF3O2/c1-17-25(34-13-7-12-24(26(34)32-17)38-16-21-22(30)10-6-11-23(21)31)27(36)33-18-14-19-8-5-9-20(15-18)35(19)28(37)39-29(2,3)4;3-2(4,5)1(6)7/h6-7,10-13,18-20H,5,8-9,14-16H2,1-4H3,(H,33,36);(H,6,7).

What are the key properties of tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid?

tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 654.63 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129068697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).