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

C24H22F4N4O4 — CID 139525086

IUPAC(2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)c3n2[C@H]2C[C@H]2C3)CC(F)(F)C1
InChIInChI=1S/C24H22F4N4O4/c1-10-17(20(34)30-12-3-4-13(25)14(26)7-12)16-6-11-5-15(11)32(16)18(10)19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23/h3-4,7,11,15H,5-6,8-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t11-,15-/m0/s1
InChIKeyAKVIUAARJJNNLV-NHYWBVRUSA-N
MW506.46 g/mol
LogP2.66
Rot. Bonds6

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

(2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide (PubChem CID 139525086) has the molecular formula C24H22F4N4O4 and a molecular weight of 506.46 g/mol. Its IUPAC name is (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide.

Molecular Properties

Compound Name(2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
PubChem CID139525086
Molecular FormulaC24H22F4N4O4
Molecular Weight506.46 g/mol
Exact Mass506.16
IUPAC Name(2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)c3n2[C@H]2C[C@H]2C3)CC(F)(F)C1
InChIInChI=1S/C24H22F4N4O4/c1-10-17(20(34)30-12-3-4-13(25)14(26)7-12)16-6-11-5-15(11)32(16)18(10)19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23/h3-4,7,11,15H,5-6,8-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t11-,15-/m0/s1
InChIKeyAKVIUAARJJNNLV-NHYWBVRUSA-N
XLogP2.66
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide?
The IUPAC name of (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide (CID 139525086) is (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide.
What is the SMILES notation for (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide?
The canonical SMILES for (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)c3n2[C@H]2C[C@H]2C3)CC(F)(F)C1.
What is the InChIKey of (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide?
The InChIKey is AKVIUAARJJNNLV-NHYWBVRUSA-N. The full InChI is InChI=1S/C24H22F4N4O4/c1-10-17(20(34)30-12-3-4-13(25)14(26)7-12)16-6-11-5-15(11)32(16)18(10)19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23/h3-4,7,11,15H,5-6,8-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t11-,15-/m0/s1.
What are the key properties of (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide?
(2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide has a molecular weight of 506.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide is sourced from PubChem (CID 139525086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).