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

C42H41ClF5N7O9 — CID 161001911

IUPAC(2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)O)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1
InChIInChI=1S/C24H22ClF3N4O4.C18H19F2N3O5/c1-10-16(19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23)18-13-5-11(13)7-32(18)17(10)20(34)30-12-3-4-15(26)14(25)6-12;1-7-10(12-9-3-8(9)4-23(12)11(7)15(26)27)13(24)14(25)22-17(16(28)21-2)5-18(19,20)6-17/h3-4,6,11,13H,5,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35);8-9H,3-6H2,1-2H3,(H,21,28)(H,22,25)(H,26,27)/t11-,13-;8-,9-/m11/s1
InChIKeyTVZNJMGFOBIZQN-CWHNPIQNSA-N
MW918.27 g/mol
LogP4.00
Rot. Bonds11

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

(2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid (PubChem CID 161001911) has the molecular formula C42H41ClF5N7O9 and a molecular weight of 918.27 g/mol. Its IUPAC name is (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid
PubChem CID161001911
Molecular FormulaC42H41ClF5N7O9
Molecular Weight918.27 g/mol
Exact Mass917.26
IUPAC Name(2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)O)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1
InChIInChI=1S/C24H22ClF3N4O4.C18H19F2N3O5/c1-10-16(19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23)18-13-5-11(13)7-32(18)17(10)20(34)30-12-3-4-15(26)14(25)6-12;1-7-10(12-9-3-8(9)4-23(12)11(7)15(26)27)13(24)14(25)22-17(16(28)21-2)5-18(19,20)6-17/h3-4,6,11,13H,5,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35);8-9H,3-6H2,1-2H3,(H,21,28)(H,22,25)(H,26,27)/t11-,13-;8-,9-/m11/s1
InChIKeyTVZNJMGFOBIZQN-CWHNPIQNSA-N
XLogP4.00
TPSA226.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.27
LogP ≤ 54.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid?
The IUPAC name of (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid (CID 161001911) is (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid.
What is the SMILES notation for (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid?
The canonical SMILES for (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)O)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.
What is the InChIKey of (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid?
The InChIKey is TVZNJMGFOBIZQN-CWHNPIQNSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4.C18H19F2N3O5/c1-10-16(19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23)18-13-5-11(13)7-32(18)17(10)20(34)30-12-3-4-15(26)14(25)6-12;1-7-10(12-9-3-8(9)4-23(12)11(7)15(26)27)13(24)14(25)22-17(16(28)21-2)5-18(19,20)6-17/h3-4,6,11,13H,5,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35);8-9H,3-6H2,1-2H3,(H,21,28)(H,22,25)(H,26,27)/t11-,13-;8-,9-/m11/s1.
What are the key properties of (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid?
(2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid has a molecular weight of 918.27 g/mol, XLogP of 4.00, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid is sourced from PubChem (CID 161001911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).