N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C23H27FN4O3S — CID 170195756

IUPACN-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESCNCSCC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)cc3)c3n2CCC3)CC1
InChIInChI=1S/C23H27FN4O3S/c1-14-18(21(30)26-16-7-5-15(24)6-8-16)17-4-3-11-28(17)19(14)20(29)22(31)27-23(9-10-23)12-32-13-25-2/h5-8,25H,3-4,9-13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyYDMNKAYMOXDBGW-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.88
Rot. Bonds9

About N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide

N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 170195756) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
PubChem CID170195756
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESCNCSCC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)cc3)c3n2CCC3)CC1
InChIInChI=1S/C23H27FN4O3S/c1-14-18(21(30)26-16-7-5-15(24)6-8-16)17-4-3-11-28(17)19(14)20(29)22(31)27-23(9-10-23)12-32-13-25-2/h5-8,25H,3-4,9-13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyYDMNKAYMOXDBGW-UHFFFAOYSA-N
XLogP2.88
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146476446
3-[2-[[3,3-difluoro-1-(1-methyl-2H-triazol-1-ium-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 164850492
N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 158459118
N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 139507390
3-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 139507448
N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 139525111
N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 159915399
1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 170361924
1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285261
N-(3-fluorophenyl)-2-methyl-1-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134303099
N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 157367819
1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 170360502

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 170195756) is N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide is CNCSCC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)cc3)c3n2CCC3)CC1.
What is the InChIKey of N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The InChIKey is YDMNKAYMOXDBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-14-18(21(30)26-16-7-5-15(24)6-8-16)17-4-3-11-28(17)19(14)20(29)22(31)27-23(9-10-23)12-32-13-25-2/h5-8,25H,3-4,9-13H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 170195756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).