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

C27H29ClF2N4O6S — CID 134598999

IUPACN-(3-chloro-4-methylphenyl)-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
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)NC4(C)CS(=O)(=O)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl
InChIInChI=1S/C27H29ClF2N4O6S/c1-14-6-7-16(9-17(14)28)31-22(36)20-15(2)19(18-5-4-8-34(18)20)21(35)23(37)32-26(10-27(29,30)11-26)24(38)33-25(3)12-41(39,40)13-25/h6-7,9H,4-5,8,10-13H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)
InChIKeyMAFFYVPBKZVOEE-UHFFFAOYSA-N
MW611.07 g/mol
LogP2.73
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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 134598999) has the molecular formula C27H29ClF2N4O6S and a molecular weight of 611.07 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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 CID134598999
Molecular FormulaC27H29ClF2N4O6S
Molecular Weight611.07 g/mol
Exact Mass610.15
IUPAC NameN-(3-chloro-4-methylphenyl)-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
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)NC4(C)CS(=O)(=O)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl
InChIInChI=1S/C27H29ClF2N4O6S/c1-14-6-7-16(9-17(14)28)31-22(36)20-15(2)19(18-5-4-8-34(18)20)21(35)23(37)32-26(10-27(29,30)11-26)24(38)33-25(3)12-41(39,40)13-25/h6-7,9H,4-5,8,10-13H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)
InChIKeyMAFFYVPBKZVOEE-UHFFFAOYSA-N
XLogP2.73
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.07
LogP ≤ 52.73
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)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-methylphenyl)-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-methylphenyl)-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 134598999) is N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)NC4(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)carbamoyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is MAFFYVPBKZVOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N4O6S/c1-14-6-7-16(9-17(14)28)31-22(36)20-15(2)19(18-5-4-8-34(18)20)21(35)23(37)32-26(10-27(29,30)11-26)24(38)33-25(3)12-41(39,40)13-25/h6-7,9H,4-5,8,10-13H2,1-3H3,(H,31,36)(H,32,37)(H,33,38).
What are the key properties of N-(3-chloro-4-methylphenyl)-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-methylphenyl)-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 611.07 g/mol, XLogP of 2.73, 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-methylphenyl)-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 134598999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).