2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C31H42FN5O9 — CID 173180633

IUPAC2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C27H36FN5O3.C4H6O6/c1-17-29-25-16-31(27(35)36-3)11-10-26(25)33(17)23-14-21-7-8-22(15-23)32(21)12-9-24(30-18(2)34)19-5-4-6-20(28)13-19;5-1(3(7)8)2(6)4(9)10/h4-6,13,21-24H,7-12,14-16H2,1-3H3,(H,30,34);1-2,5-6H,(H,7,8)(H,9,10)/t21?,22?,23?,24-;/m0./s1
InChIKeyRLTOFMYFPBOHRK-LYMPHXRUSA-N
MW647.70 g/mol
LogP1.77
Rot. Bonds9

About 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 173180633) has the molecular formula C31H42FN5O9 and a molecular weight of 647.70 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID173180633
Molecular FormulaC31H42FN5O9
Molecular Weight647.70 g/mol
Exact Mass647.30
IUPAC Name2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C27H36FN5O3.C4H6O6/c1-17-29-25-16-31(27(35)36-3)11-10-26(25)33(17)23-14-21-7-8-22(15-23)32(21)12-9-24(30-18(2)34)19-5-4-6-20(28)13-19;5-1(3(7)8)2(6)4(9)10/h4-6,13,21-24H,7-12,14-16H2,1-3H3,(H,30,34);1-2,5-6H,(H,7,8)(H,9,10)/t21?,22?,23?,24-;/m0./s1
InChIKeyRLTOFMYFPBOHRK-LYMPHXRUSA-N
XLogP1.77
TPSA194.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.70
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 173180633) is 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is RLTOFMYFPBOHRK-LYMPHXRUSA-N. The full InChI is InChI=1S/C27H36FN5O3.C4H6O6/c1-17-29-25-16-31(27(35)36-3)11-10-26(25)33(17)23-14-21-7-8-22(15-23)32(21)12-9-24(30-18(2)34)19-5-4-6-20(28)13-19;5-1(3(7)8)2(6)4(9)10/h4-6,13,21-24H,7-12,14-16H2,1-3H3,(H,30,34);1-2,5-6H,(H,7,8)(H,9,10)/t21?,22?,23?,24-;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 647.70 g/mol, XLogP of 1.77, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 173180633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).