(2R,4R)-N-(3-cyano-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

C25H22F3N5O4 — CID 134302820

IUPAC(2R,4R)-N-(3-cyano-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(C#N)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C25H22F3N5O4/c1-11-18(20(34)22(36)32-24(23(37)30-2)9-25(27,28)10-24)17-7-12-6-16(12)33(17)19(11)21(35)31-14-3-4-15(26)13(5-14)8-29/h3-5,12,16H,6-7,9-10H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)/t12-,16-/m1/s1
InChIKeyKYEQPLUGGBDDLQ-MLGOLLRUSA-N
MW513.48 g/mol
LogP2.39
Rot. Bonds6

About (2R,4R)-N-(3-cyano-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-cyano-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 134302820) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is (2R,4R)-N-(3-cyano-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-cyano-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 CID134302820
Molecular FormulaC25H22F3N5O4
Molecular Weight513.48 g/mol
Exact Mass513.16
IUPAC Name(2R,4R)-N-(3-cyano-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(C#N)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C25H22F3N5O4/c1-11-18(20(34)22(36)32-24(23(37)30-2)9-25(27,28)10-24)17-7-12-6-16(12)33(17)19(11)21(35)31-14-3-4-15(26)13(5-14)8-29/h3-5,12,16H,6-7,9-10H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)/t12-,16-/m1/s1
InChIKeyKYEQPLUGGBDDLQ-MLGOLLRUSA-N
XLogP2.39
TPSA133.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4R)-N-(3-cyano-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-cyano-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-cyano-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 134302820) is (2R,4R)-N-(3-cyano-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-cyano-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-cyano-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(C#N)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.
What is the InChIKey of (2R,4R)-N-(3-cyano-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 KYEQPLUGGBDDLQ-MLGOLLRUSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-11-18(20(34)22(36)32-24(23(37)30-2)9-25(27,28)10-24)17-7-12-6-16(12)33(17)19(11)21(35)31-14-3-4-15(26)13(5-14)8-29/h3-5,12,16H,6-7,9-10H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)/t12-,16-/m1/s1.
What are the key properties of (2R,4R)-N-(3-cyano-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-cyano-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 513.48 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(3-cyano-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 134302820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).