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

C27H27F5N4O6 — CID 90114694

IUPAC3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC1CC2CCCC(C1)N2C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26F2N4O4.C2HF3O2/c1-14-22(24(32)29-15-11-16-5-2-6-17(12-15)31(16)25(33)34)30-10-4-9-21(23(30)28-14)35-13-18-19(26)7-3-8-20(18)27;3-2(4,5)1(6)7/h3-4,7-10,15-17H,2,5-6,11-13H2,1H3,(H,29,32)(H,33,34);(H,6,7)
InChIKeyPEHKAEKNJOEFBT-UHFFFAOYSA-N
MW598.53 g/mol
LogP4.93
Rot. Bonds5

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

3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 90114694) has the molecular formula C27H27F5N4O6 and a molecular weight of 598.53 g/mol. Its IUPAC name is 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID90114694
Molecular FormulaC27H27F5N4O6
Molecular Weight598.53 g/mol
Exact Mass598.19
IUPAC Name3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC1CC2CCCC(C1)N2C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26F2N4O4.C2HF3O2/c1-14-22(24(32)29-15-11-16-5-2-6-17(12-15)31(16)25(33)34)30-10-4-9-21(23(30)28-14)35-13-18-19(26)7-3-8-20(18)27;3-2(4,5)1(6)7/h3-4,7-10,15-17H,2,5-6,11-13H2,1H3,(H,29,32)(H,33,34);(H,6,7)
InChIKeyPEHKAEKNJOEFBT-UHFFFAOYSA-N
XLogP4.93
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.53
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid (CID 90114694) is 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC1CC2CCCC(C1)N2C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PEHKAEKNJOEFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O4.C2HF3O2/c1-14-22(24(32)29-15-11-16-5-2-6-17(12-15)31(16)25(33)34)30-10-4-9-21(23(30)28-14)35-13-18-19(26)7-3-8-20(18)27;3-2(4,5)1(6)7/h3-4,7-10,15-17H,2,5-6,11-13H2,1H3,(H,29,32)(H,33,34);(H,6,7).
What are the key properties of 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 598.53 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90114694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).