(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

C25H24F4N4O4 — CID 134598991

IUPAC(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(C)c(F)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C25H24F4N4O4/c1-10-14(26)6-13(7-15(10)27)31-21(35)19-11(2)18(17-5-12-4-16(12)33(17)19)20(34)22(36)32-24(23(37)30-3)8-25(28,29)9-24/h6-7,12,16H,4-5,8-9H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)/t12-,16-/m1/s1
InChIKeySGJFFQITSNOTLD-MLGOLLRUSA-N
MW520.48 g/mol
LogP2.97
Rot. Bonds6

About (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 134598991) has the molecular formula C25H24F4N4O4 and a molecular weight of 520.48 g/mol. Its IUPAC name is (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

Molecular Properties

Compound Name(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
PubChem CID134598991
Molecular FormulaC25H24F4N4O4
Molecular Weight520.48 g/mol
Exact Mass520.17
IUPAC Name(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(C)c(F)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C25H24F4N4O4/c1-10-14(26)6-13(7-15(10)27)31-21(35)19-11(2)18(17-5-12-4-16(12)33(17)19)20(34)22(36)32-24(23(37)30-3)8-25(28,29)9-24/h6-7,12,16H,4-5,8-9H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)/t12-,16-/m1/s1
InChIKeySGJFFQITSNOTLD-MLGOLLRUSA-N
XLogP2.97
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The IUPAC name of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 134598991) is (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.
What is the SMILES notation for (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The canonical SMILES for (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(C)c(F)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.
What is the InChIKey of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The InChIKey is SGJFFQITSNOTLD-MLGOLLRUSA-N. The full InChI is InChI=1S/C25H24F4N4O4/c1-10-14(26)6-13(7-15(10)27)31-21(35)19-11(2)18(17-5-12-4-16(12)33(17)19)20(34)22(36)32-24(23(37)30-3)8-25(28,29)9-24/h6-7,12,16H,4-5,8-9H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)/t12-,16-/m1/s1.
What are the key properties of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 520.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 134598991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).