(2S,4S)-N-(3-chloro-4-methylphenyl)-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

C25H25ClF2N4O4 — CID 134598975

IUPAC(2S,4S)-N-(3-chloro-4-methylphenyl)-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(C)c(Cl)c3)n3c2C[C@@H]2C[C@@H]23)CC(F)(F)C1
InChIInChI=1S/C25H25ClF2N4O4/c1-11-4-5-14(8-15(11)26)30-21(34)19-12(2)18(17-7-13-6-16(13)32(17)19)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24/h4-5,8,13,16H,6-7,9-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)/t13-,16-/m0/s1
InChIKeyFFAHCMWNOOFNPL-BBRMVZONSA-N
MW518.95 g/mol
LogP3.34
Rot. Bonds6

About (2S,4S)-N-(3-chloro-4-methylphenyl)-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

(2S,4S)-N-(3-chloro-4-methylphenyl)-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 134598975) has the molecular formula C25H25ClF2N4O4 and a molecular weight of 518.95 g/mol. Its IUPAC name is (2S,4S)-N-(3-chloro-4-methylphenyl)-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(2S,4S)-N-(3-chloro-4-methylphenyl)-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 CID134598975
Molecular FormulaC25H25ClF2N4O4
Molecular Weight518.95 g/mol
Exact Mass518.15
IUPAC Name(2S,4S)-N-(3-chloro-4-methylphenyl)-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(C)c(Cl)c3)n3c2C[C@@H]2C[C@@H]23)CC(F)(F)C1
InChIInChI=1S/C25H25ClF2N4O4/c1-11-4-5-14(8-15(11)26)30-21(34)19-12(2)18(17-7-13-6-16(13)32(17)19)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24/h4-5,8,13,16H,6-7,9-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)/t13-,16-/m0/s1
InChIKeyFFAHCMWNOOFNPL-BBRMVZONSA-N
XLogP3.34
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.95
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4S)-N-(3-chloro-4-methylphenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3-chloro-4-methylphenyl)-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 (2S,4S)-N-(3-chloro-4-methylphenyl)-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 134598975) is (2S,4S)-N-(3-chloro-4-methylphenyl)-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 (2S,4S)-N-(3-chloro-4-methylphenyl)-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 (2S,4S)-N-(3-chloro-4-methylphenyl)-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(C)c(Cl)c3)n3c2C[C@@H]2C[C@@H]23)CC(F)(F)C1.
What is the InChIKey of (2S,4S)-N-(3-chloro-4-methylphenyl)-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 FFAHCMWNOOFNPL-BBRMVZONSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4/c1-11-4-5-14(8-15(11)26)30-21(34)19-12(2)18(17-7-13-6-16(13)32(17)19)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24/h4-5,8,13,16H,6-7,9-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)/t13-,16-/m0/s1.
What are the key properties of (2S,4S)-N-(3-chloro-4-methylphenyl)-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?
(2S,4S)-N-(3-chloro-4-methylphenyl)-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 518.95 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(3-chloro-4-methylphenyl)-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 134598975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).