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

C25H24ClF3N4O4 — CID 134303016

IUPAC(4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C2(C)C[C@H]2C3)CC(F)(F)C1
InChIInChI=1S/C25H24ClF3N4O4/c1-11-16(18(34)21(36)32-24(22(37)30-3)9-25(28,29)10-24)19-23(2)7-12(23)8-33(19)17(11)20(35)31-13-4-5-15(27)14(26)6-13/h4-6,12H,7-10H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)/t12-,23?/m0/s1
InChIKeyRBHKKIJJLSZTTH-AKYMPMEGSA-N
MW536.94 g/mol
LogP3.35
Rot. Bonds6

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

(4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide (PubChem CID 134303016) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is (4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide
PubChem CID134303016
Molecular FormulaC25H24ClF3N4O4
Molecular Weight536.94 g/mol
Exact Mass536.14
IUPAC Name(4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C2(C)C[C@H]2C3)CC(F)(F)C1
InChIInChI=1S/C25H24ClF3N4O4/c1-11-16(18(34)21(36)32-24(22(37)30-3)9-25(28,29)10-24)19-23(2)7-12(23)8-33(19)17(11)20(35)31-13-4-5-15(27)14(26)6-13/h4-6,12H,7-10H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)/t12-,23?/m0/s1
InChIKeyRBHKKIJJLSZTTH-AKYMPMEGSA-N
XLogP3.35
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.94
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide?
The IUPAC name of (4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide (CID 134303016) is (4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide.
What is the SMILES notation for (4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide?
The canonical SMILES for (4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C2(C)C[C@H]2C3)CC(F)(F)C1.
What is the InChIKey of (4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide?
The InChIKey is RBHKKIJJLSZTTH-AKYMPMEGSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c1-11-16(18(34)21(36)32-24(22(37)30-3)9-25(28,29)10-24)19-23(2)7-12(23)8-33(19)17(11)20(35)31-13-4-5-15(27)14(26)6-13/h4-6,12H,7-10H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)/t12-,23?/m0/s1.
What are the key properties of (4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide?
(4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide has a molecular weight of 536.94 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide is sourced from PubChem (CID 134303016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).