(2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide

C24H22ClF3N4O4 — CID 134302843

IUPAC(2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C24H22ClF3N4O4/c1-10-17(19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23)16-6-11-5-15(11)32(16)18(10)20(34)30-12-3-4-14(26)13(25)7-12/h3-4,7,11,15H,5-6,8-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t11-,15-/m1/s1
InChIKeyLOHDBZVHMILKMA-IAQYHMDHSA-N
MW522.91 g/mol
LogP3.17
Rot. Bonds6

About (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide

(2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide (PubChem CID 134302843) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide
PubChem CID134302843
Molecular FormulaC24H22ClF3N4O4
Molecular Weight522.91 g/mol
Exact Mass522.13
IUPAC Name(2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C24H22ClF3N4O4/c1-10-17(19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23)16-6-11-5-15(11)32(16)18(10)20(34)30-12-3-4-14(26)13(25)7-12/h3-4,7,11,15H,5-6,8-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t11-,15-/m1/s1
InChIKeyLOHDBZVHMILKMA-IAQYHMDHSA-N
XLogP3.17
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.91
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide?
The IUPAC name of (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide (CID 134302843) is (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide.
What is the SMILES notation for (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide?
The canonical SMILES for (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.
What is the InChIKey of (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide?
The InChIKey is LOHDBZVHMILKMA-IAQYHMDHSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4/c1-10-17(19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23)16-6-11-5-15(11)32(16)18(10)20(34)30-12-3-4-14(26)13(25)7-12/h3-4,7,11,15H,5-6,8-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t11-,15-/m1/s1.
What are the key properties of (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide?
(2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide has a molecular weight of 522.91 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-carboxamide is sourced from PubChem (CID 134302843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).