1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C23H20F4N6O3 — CID 134586632

IUPAC1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)cc1)CC(F)C2
InChIInChI=1S/C23H20F4N6O3/c1-11-17(19(34)21(36)30-22(9-23(26,27)10-22)16-7-28-32-31-16)15-6-13(25)8-33(15)18(11)20(35)29-14-4-2-12(24)3-5-14/h2-5,7,13H,6,8-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32)
InChIKeyLTPZSOKIZLBHDP-UHFFFAOYSA-N
MW504.44 g/mol
LogP2.82
Rot. Bonds6

About 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134586632) has the molecular formula C23H20F4N6O3 and a molecular weight of 504.44 g/mol. Its IUPAC name is 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134586632
Molecular FormulaC23H20F4N6O3
Molecular Weight504.44 g/mol
Exact Mass504.15
IUPAC Name1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)cc1)CC(F)C2
InChIInChI=1S/C23H20F4N6O3/c1-11-17(19(34)21(36)30-22(9-23(26,27)10-22)16-7-28-32-31-16)15-6-13(25)8-33(15)18(11)20(35)29-14-4-2-12(24)3-5-14/h2-5,7,13H,6,8-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32)
InChIKeyLTPZSOKIZLBHDP-UHFFFAOYSA-N
XLogP2.82
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-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 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134586632) is 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)cc1)CC(F)C2.
What is the InChIKey of 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is LTPZSOKIZLBHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O3/c1-11-17(19(34)21(36)30-22(9-23(26,27)10-22)16-7-28-32-31-16)15-6-13(25)8-33(15)18(11)20(35)29-14-4-2-12(24)3-5-14/h2-5,7,13H,6,8-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32).
What are the key properties of 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134586632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).