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

C23H19ClF3N3O3 — CID 134285234

IUPACN-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2CCC3)CC(F)(F)C1
InChIInChI=1S/C23H19ClF3N3O3/c1-3-22(10-23(26,27)11-22)29-21(33)19(31)17-12(2)18(30-8-4-5-16(17)30)20(32)28-13-6-7-15(25)14(24)9-13/h1,6-7,9H,4-5,8,10-11H2,2H3,(H,28,32)(H,29,33)
InChIKeyAMRLYSSGANCGGU-UHFFFAOYSA-N
MW477.87 g/mol
LogP3.89
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285234) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynyl-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-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285234
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2CCC3)CC(F)(F)C1
InChIInChI=1S/C23H19ClF3N3O3/c1-3-22(10-23(26,27)11-22)29-21(33)19(31)17-12(2)18(30-8-4-5-16(17)30)20(32)28-13-6-7-15(25)14(24)9-13/h1,6-7,9H,4-5,8,10-11H2,2H3,(H,28,32)(H,29,33)
InChIKeyAMRLYSSGANCGGU-UHFFFAOYSA-N
XLogP3.89
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynyl-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-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285234) is N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynyl-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-ethynyl-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-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2CCC3)CC(F)(F)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is AMRLYSSGANCGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c1-3-22(10-23(26,27)11-22)29-21(33)19(31)17-12(2)18(30-8-4-5-16(17)30)20(32)28-13-6-7-15(25)14(24)9-13/h1,6-7,9H,4-5,8,10-11H2,2H3,(H,28,32)(H,29,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 477.87 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).