[(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

C23H24F2N6O5 — CID 142295127

IUPAC[(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)ONc3ncccc3N)n3c2CC2CC23)CC(F)(F)C1
InChIInChI=1S/C23H24F2N6O5/c1-10-15(17(32)19(33)29-22(21(35)27-2)8-23(24,25)9-22)14-7-11-6-13(11)31(14)16(10)20(34)36-30-18-12(26)4-3-5-28-18/h3-5,11,13H,6-9,26H2,1-2H3,(H,27,35)(H,28,30)(H,29,33)
InChIKeyCWLFADICWZLYJR-UHFFFAOYSA-N
MW502.48 g/mol
LogP1.29
Rot. Bonds7

About [(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

[(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 142295127) has the molecular formula C23H24F2N6O5 and a molecular weight of 502.48 g/mol. Its IUPAC name is [(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

Molecular Properties

Compound Name[(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
PubChem CID142295127
Molecular FormulaC23H24F2N6O5
Molecular Weight502.48 g/mol
Exact Mass502.18
IUPAC Name[(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)ONc3ncccc3N)n3c2CC2CC23)CC(F)(F)C1
InChIInChI=1S/C23H24F2N6O5/c1-10-15(17(32)19(33)29-22(21(35)27-2)8-23(24,25)9-22)14-7-11-6-13(11)31(14)16(10)20(34)36-30-18-12(26)4-3-5-28-18/h3-5,11,13H,6-9,26H2,1-2H3,(H,27,35)(H,28,30)(H,29,33)
InChIKeyCWLFADICWZLYJR-UHFFFAOYSA-N
XLogP1.29
TPSA157.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The IUPAC name of [(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 142295127) is [(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.
What is the SMILES notation for [(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The canonical SMILES for [(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)ONc3ncccc3N)n3c2CC2CC23)CC(F)(F)C1.
What is the InChIKey of [(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The InChIKey is CWLFADICWZLYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O5/c1-10-15(17(32)19(33)29-22(21(35)27-2)8-23(24,25)9-22)14-7-11-6-13(11)31(14)16(10)20(34)36-30-18-12(26)4-3-5-28-18/h3-5,11,13H,6-9,26H2,1-2H3,(H,27,35)(H,28,30)(H,29,33).
What are the key properties of [(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
[(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 502.48 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 142295127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).