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

C26H26ClF3N4O6S — CID 134285224

IUPACN-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[(3-methyl-1,1-dioxothietan-3-yl)carbamoyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C(=O)NC3(C)CS(=O)(=O)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C26H26ClF3N4O6S/c1-13-18(17-4-3-7-34(17)19(13)21(36)31-14-5-6-16(28)15(27)8-14)20(35)22(37)32-25(9-26(29,30)10-25)23(38)33-24(2)11-41(39,40)12-24/h5-6,8H,3-4,7,9-12H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)
InChIKeyXZONLIDEOKUBKX-UHFFFAOYSA-N
MW615.03 g/mol
LogP2.56
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[(3-methyl-1,1-dioxothietan-3-yl)carbamoyl]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)carbamoyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285224) has the molecular formula C26H26ClF3N4O6S and a molecular weight of 615.03 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[(3-methyl-1,1-dioxothietan-3-yl)carbamoyl]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)carbamoyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285224
Molecular FormulaC26H26ClF3N4O6S
Molecular Weight615.03 g/mol
Exact Mass614.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[(3-methyl-1,1-dioxothietan-3-yl)carbamoyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C(=O)NC3(C)CS(=O)(=O)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C26H26ClF3N4O6S/c1-13-18(17-4-3-7-34(17)19(13)21(36)31-14-5-6-16(28)15(27)8-14)20(35)22(37)32-25(9-26(29,30)10-25)23(38)33-24(2)11-41(39,40)12-24/h5-6,8H,3-4,7,9-12H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)
InChIKeyXZONLIDEOKUBKX-UHFFFAOYSA-N
XLogP2.56
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.03
LogP ≤ 52.56
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)carbamoyl]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)carbamoyl]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)carbamoyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285224) is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[(3-methyl-1,1-dioxothietan-3-yl)carbamoyl]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)carbamoyl]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)carbamoyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C(=O)NC3(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)carbamoyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is XZONLIDEOKUBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O6S/c1-13-18(17-4-3-7-34(17)19(13)21(36)31-14-5-6-16(28)15(27)8-14)20(35)22(37)32-25(9-26(29,30)10-25)23(38)33-24(2)11-41(39,40)12-24/h5-6,8H,3-4,7,9-12H2,1-2H3,(H,31,36)(H,32,37)(H,33,38).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[(3-methyl-1,1-dioxothietan-3-yl)carbamoyl]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)carbamoyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 615.03 g/mol, XLogP of 2.56, 7 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)carbamoyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).