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

C24H23F3N4O4 — CID 134302835

IUPAC(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-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)Nc3ccc(F)cc3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C24H23F3N4O4/c1-11-17(19(32)21(34)30-23(22(35)28-2)9-24(26,27)10-23)16-8-12-7-15(12)31(16)18(11)20(33)29-14-5-3-13(25)4-6-14/h3-6,12,15H,7-10H2,1-2H3,(H,28,35)(H,29,33)(H,30,34)/t12-,15-/m1/s1
InChIKeyGARXGXIMSVEZHA-IUODEOHRSA-N
MW488.47 g/mol
LogP2.52
Rot. Bonds6

About (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-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-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 134302835) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-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-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
PubChem CID134302835
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-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)Nc3ccc(F)cc3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C24H23F3N4O4/c1-11-17(19(32)21(34)30-23(22(35)28-2)9-24(26,27)10-23)16-8-12-7-15(12)31(16)18(11)20(33)29-14-5-3-13(25)4-6-14/h3-6,12,15H,7-10H2,1-2H3,(H,28,35)(H,29,33)(H,30,34)/t12-,15-/m1/s1
InChIKeyGARXGXIMSVEZHA-IUODEOHRSA-N
XLogP2.52
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.52
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-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 134302835) is (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)Nc3ccc(F)cc3)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-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The InChIKey is GARXGXIMSVEZHA-IUODEOHRSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-11-17(19(32)21(34)30-23(22(35)28-2)9-24(26,27)10-23)16-8-12-7-15(12)31(16)18(11)20(33)29-14-5-3-13(25)4-6-14/h3-6,12,15H,7-10H2,1-2H3,(H,28,35)(H,29,33)(H,30,34)/t12-,15-/m1/s1.
What are the key properties of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-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-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.52, 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-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 134302835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).