N-(3-chloro-4-methylphenyl)-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

C28H29ClF2N4O6S — CID 134599000

IUPACN-(3-chloro-4-methylphenyl)-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
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(C4)CS(=O)(=O)C5)CC(F)(F)C3)c3n2CCC3)cc1Cl
InChIInChI=1S/C28H29ClF2N4O6S/c1-15-5-6-17(8-18(15)29)32-23(37)21-16(2)20(19-4-3-7-35(19)21)22(36)24(38)33-27(9-28(30,31)10-27)25(39)34-11-26(12-34)13-42(40,41)14-26/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyOVFPBIIKDRZYTR-UHFFFAOYSA-N
MW623.08 g/mol
LogP2.68
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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 134599000) has the molecular formula C28H29ClF2N4O6S and a molecular weight of 623.08 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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 CID134599000
Molecular FormulaC28H29ClF2N4O6S
Molecular Weight623.08 g/mol
Exact Mass622.15
IUPAC NameN-(3-chloro-4-methylphenyl)-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
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(C4)CS(=O)(=O)C5)CC(F)(F)C3)c3n2CCC3)cc1Cl
InChIInChI=1S/C28H29ClF2N4O6S/c1-15-5-6-17(8-18(15)29)32-23(37)21-16(2)20(19-4-3-7-35(19)21)22(36)24(38)33-27(9-28(30,31)10-27)25(39)34-11-26(12-34)13-42(40,41)14-26/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyOVFPBIIKDRZYTR-UHFFFAOYSA-N
XLogP2.68
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.08
LogP ≤ 52.68
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-methylphenyl)-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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Related Compounds

CID 134285115
CID 134285115
CID 134285160
CID 134285160
CID 134285180
CID 134285180
CID 134285183
CID 134285183
CID 134285186
CID 134285186
CID 134285190
CID 134285190
CID 134285192
CID 134285192
CID 134285202
CID 134285202
CID 134285208
CID 134285208
CID 134285224
CID 134285224
CID 134285231
CID 134285231
CID 134285234
CID 134285234

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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 134599000) is N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(C4)CS(=O)(=O)C5)CC(F)(F)C3)c3n2CCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-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 OVFPBIIKDRZYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N4O6S/c1-15-5-6-17(8-18(15)29)32-23(37)21-16(2)20(19-4-3-7-35(19)21)22(36)24(38)33-27(9-28(30,31)10-27)25(39)34-11-26(12-34)13-42(40,41)14-26/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,32,37)(H,33,38).
What are the key properties of N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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 623.08 g/mol, XLogP of 2.68, 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-methylphenyl)-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 134599000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).