N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C27H26ClF3N4O6S — CID 134285183

IUPACN-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C(=O)N3CC4(C3)CS(=O)(=O)C4)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C27H26ClF3N4O6S/c1-14-19(18-3-2-6-35(18)20(14)22(37)32-15-4-5-17(29)16(28)7-15)21(36)23(38)33-26(8-27(30,31)9-26)24(39)34-10-25(11-34)12-42(40,41)13-25/h4-5,7H,2-3,6,8-13H2,1H3,(H,32,37)(H,33,38)
InChIKeyQNLAZNSUEDHRSC-UHFFFAOYSA-N
MW627.04 g/mol
LogP2.51
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285183) has the molecular formula C27H26ClF3N4O6S and a molecular weight of 627.04 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285183
Molecular FormulaC27H26ClF3N4O6S
Molecular Weight627.04 g/mol
Exact Mass626.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C(=O)N3CC4(C3)CS(=O)(=O)C4)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C27H26ClF3N4O6S/c1-14-19(18-3-2-6-35(18)20(14)22(37)32-15-4-5-17(29)16(28)7-15)21(36)23(38)33-26(8-27(30,31)9-26)24(39)34-10-25(11-34)12-42(40,41)13-25/h4-5,7H,2-3,6,8-13H2,1H3,(H,32,37)(H,33,38)
InChIKeyQNLAZNSUEDHRSC-UHFFFAOYSA-N
XLogP2.51
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.04
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]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-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285183) is N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]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-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C(=O)N3CC4(C3)CS(=O)(=O)C4)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-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is QNLAZNSUEDHRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O6S/c1-14-19(18-3-2-6-35(18)20(14)22(37)32-15-4-5-17(29)16(28)7-15)21(36)23(38)33-26(8-27(30,31)9-26)24(39)34-10-25(11-34)12-42(40,41)13-25/h4-5,7H,2-3,6,8-13H2,1H3,(H,32,37)(H,33,38).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 627.04 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).