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

C27H31ClF2N4O5S — CID 134598965

IUPACN-(3-chloro-4-methylphenyl)-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
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CNC4(C)CS(=O)(=O)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl
InChIInChI=1S/C27H31ClF2N4O5S/c1-15-6-7-17(9-18(15)28)32-23(36)21-16(2)20(19-5-4-8-34(19)21)22(35)24(37)33-26(10-27(29,30)11-26)12-31-25(3)13-40(38,39)14-25/h6-7,9,31H,4-5,8,10-14H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyBRNWOMFRBCMPKJ-UHFFFAOYSA-N
MW597.08 g/mol
LogP3.20
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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 134598965) has the molecular formula C27H31ClF2N4O5S and a molecular weight of 597.08 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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 CID134598965
Molecular FormulaC27H31ClF2N4O5S
Molecular Weight597.08 g/mol
Exact Mass596.17
IUPAC NameN-(3-chloro-4-methylphenyl)-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
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CNC4(C)CS(=O)(=O)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl
InChIInChI=1S/C27H31ClF2N4O5S/c1-15-6-7-17(9-18(15)28)32-23(36)21-16(2)20(19-5-4-8-34(19)21)22(35)24(37)33-26(10-27(29,30)11-26)12-31-25(3)13-40(38,39)14-25/h6-7,9,31H,4-5,8,10-14H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyBRNWOMFRBCMPKJ-UHFFFAOYSA-N
XLogP3.20
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.08
LogP ≤ 53.20
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-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 134598965) is N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CNC4(C)CS(=O)(=O)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-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 BRNWOMFRBCMPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N4O5S/c1-15-6-7-17(9-18(15)28)32-23(36)21-16(2)20(19-5-4-8-34(19)21)22(35)24(37)33-26(10-27(29,30)11-26)12-31-25(3)13-40(38,39)14-25/h6-7,9,31H,4-5,8,10-14H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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 597.08 g/mol, XLogP of 3.20, 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-methylphenyl)-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 134598965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).