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

C25H23F5N4O4 — CID 134605061

IUPAC(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-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(F)F)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C25H23F5N4O4/c1-10-17(19(35)22(37)33-24(23(38)31-2)8-25(29,30)9-24)16-6-11-5-15(11)34(16)18(10)21(36)32-12-3-4-14(26)13(7-12)20(27)28/h3-4,7,11,15,20H,5-6,8-9H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)/t11-,15-/m1/s1
InChIKeyXXVLLASNXYEOCE-IAQYHMDHSA-N
MW538.47 g/mol
LogP3.46
Rot. Bonds7

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

(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 134605061) has the molecular formula C25H23F5N4O4 and a molecular weight of 538.47 g/mol. Its IUPAC name is (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

Molecular Properties

Compound Name(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
PubChem CID134605061
Molecular FormulaC25H23F5N4O4
Molecular Weight538.47 g/mol
Exact Mass538.16
IUPAC Name(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-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(F)F)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C25H23F5N4O4/c1-10-17(19(35)22(37)33-24(23(38)31-2)8-25(29,30)9-24)16-6-11-5-15(11)34(16)18(10)21(36)32-12-3-4-14(26)13(7-12)20(27)28/h3-4,7,11,15,20H,5-6,8-9H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)/t11-,15-/m1/s1
InChIKeyXXVLLASNXYEOCE-IAQYHMDHSA-N
XLogP3.46
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-[2-(diethylamino)-2-oxo-acetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethyl-pyrrole-2-carboxamide
CID 130408595
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxo-acetyl]pyrrole-2-carboxamide
CID 130408700
7-(2-((3,3-difluoro-1-(methylcarbamoyl)cyclobutyl)amino)-2-oxoacetyl)-N-(3,4-difluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285148
(R)-N-(3-chloro-4-fluorophenyl)-6-methyl-7-(2-oxo-2-((1,1,1-trifluoropropan-2-yl)amino)acetyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285035
7-(2-(tert-Butylamino)-2-oxoacetyl)-6-chloro-N-(3-cyano-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285037
(S)-N-(3-chloro-4-fluorophenyl)-6-methyl-7-(2-((3-methyl-1-(methylamino)-1-oxobutan-2-yl)amino)-2-oxoacetyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285057
7-(2-((1-carbamoyl-3,3-difluorocyclobutyl)amino)-2-oxoacetyl)-N-(3,4-difluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285088
7-(2-((1-carbamoyl-3,3-difluorocyclobutyl)amino)-2-oxoacetyl)-6-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285119
(R)-N-(2-(difluoromethyl)-3-fluoropyridin-4-yl)-2-fluoro-6-methyl-7-(2-oxo-2-((3-(trifluoromethyl)oxetan-3-yl)amino)acetyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285130
7-(2-((3,3-difluoro-1-(methylcarbamoyl)cyclobutyl)amino)-2-oxoacetyl)-6-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285149
N-(3-chloro-4-fluorophenyl)-7-(2-((3,3-difluoro-1-(methylcarbamoyl)cyclobutyl)amino)-2-oxoacetyl)-3,3,6-trimethyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285160
N-(3-chloro-4-fluorophenyl)-6-methyl-7-(2-oxo-2-((1-phenylcyclopropyl)amino)acetyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285165

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The IUPAC name of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 134605061) is (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.
What is the SMILES notation for (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The canonical SMILES for (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-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(F)F)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.
What is the InChIKey of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The InChIKey is XXVLLASNXYEOCE-IAQYHMDHSA-N. The full InChI is InChI=1S/C25H23F5N4O4/c1-10-17(19(35)22(37)33-24(23(38)31-2)8-25(29,30)9-24)16-6-11-5-15(11)34(16)18(10)21(36)32-12-3-4-14(26)13(7-12)20(27)28/h3-4,7,11,15,20H,5-6,8-9H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)/t11-,15-/m1/s1.
What are the key properties of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 538.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 134605061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).