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

C26H28ClF3N4O5S — CID 134285208

IUPACN-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(CNC3(C)CS(=O)(=O)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C26H28ClF3N4O5S/c1-14-19(18-4-3-7-34(18)20(14)22(36)32-15-5-6-17(28)16(27)8-15)21(35)23(37)33-25(9-26(29,30)10-25)11-31-24(2)12-40(38,39)13-24/h5-6,8,31H,3-4,7,9-13H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyGKVXOZCLWAOKFH-UHFFFAOYSA-N
MW601.05 g/mol
LogP3.03
Rot. Bonds8

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

N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285208) has the molecular formula C26H28ClF3N4O5S and a molecular weight of 601.05 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285208
Molecular FormulaC26H28ClF3N4O5S
Molecular Weight601.05 g/mol
Exact Mass600.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(CNC3(C)CS(=O)(=O)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C26H28ClF3N4O5S/c1-14-19(18-4-3-7-34(18)20(14)22(36)32-15-5-6-17(28)16(27)8-15)21(35)23(37)33-25(9-26(29,30)10-25)11-31-24(2)12-40(38,39)13-24/h5-6,8,31H,3-4,7,9-13H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyGKVXOZCLWAOKFH-UHFFFAOYSA-N
XLogP3.03
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.05
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285208) is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(CNC3(C)CS(=O)(=O)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is GKVXOZCLWAOKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O5S/c1-14-19(18-4-3-7-34(18)20(14)22(36)32-15-5-6-17(28)16(27)8-15)21(35)23(37)33-25(9-26(29,30)10-25)11-31-24(2)12-40(38,39)13-24/h5-6,8,31H,3-4,7,9-13H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 601.05 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).