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

C22H19ClFN3O3 — CID 134285241

IUPACN-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)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)CC1
InChIInChI=1S/C22H19ClFN3O3/c1-3-22(8-9-22)26-21(30)19(28)17-12(2)18(27-10-4-5-16(17)27)20(29)25-13-6-7-15(24)14(23)11-13/h1,6-7,11H,4-5,8-10H2,2H3,(H,25,29)(H,26,30)
InChIKeyIZCNWWHXQRQFPP-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.25
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285241) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285241
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)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)CC1
InChIInChI=1S/C22H19ClFN3O3/c1-3-22(8-9-22)26-21(30)19(28)17-12(2)18(27-10-4-5-16(17)27)20(29)25-13-6-7-15(24)14(23)11-13/h1,6-7,11H,4-5,8-10H2,2H3,(H,25,29)(H,26,30)
InChIKeyIZCNWWHXQRQFPP-UHFFFAOYSA-N
XLogP3.25
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.25
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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Related Compounds

7-(2-((3,3-difluoro-1-(methylcarbamoyl)cyclobutyl)amino)-2-oxoacetyl)-N-(3,4-difluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285148
(R)-N-(3-chloro-4-fluorophenyl)-6-methyl-7-(2-oxo-2-((1,1,1-trifluoropropan-2-yl)amino)acetyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285035
7-(2-(tert-Butylamino)-2-oxoacetyl)-6-chloro-N-(3-cyano-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285037
(S)-N-(3-chloro-4-fluorophenyl)-6-methyl-7-(2-((3-methyl-1-(methylamino)-1-oxobutan-2-yl)amino)-2-oxoacetyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285057
7-(2-((1-(1,3,4-thiadiazol-2-yl)cyclopropyl)amino)-2-oxoacetyl)-N-(3-chloro-4-fluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285072
7-(2-((1-(1H-1,2,3-Triazol-4-yl)cyclopropyl)amino)-2-oxoacetyl)-N-(3-chloro-4-fluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285086
7-(2-((1-carbamoyl-3,3-difluorocyclobutyl)amino)-2-oxoacetyl)-N-(3,4-difluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285088
1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285096
7-(2-((1-((2-oxa-6-azaspiro[3.3]heptan-6-yl)methyl)-3,3-difluorocyclobutyl)amino)-2-oxoacetyl)-N-(3-chloro-4-fluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285115
7-(2-((1-carbamoyl-3,3-difluorocyclobutyl)amino)-2-oxoacetyl)-6-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285119
N-(3-chloro-4-fluorophenyl)-6-methyl-7-(2-((1-(1-methyl-1H-1,2,3-triazol-4-yl)cyclopropyl)amino)-2-oxoacetyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285128
N-(3-chloro-4-fluorophenyl)-7-(2-((1,3-dihydroxy-2-methylpropan-2-yl)amino)-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285142

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285241) is N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)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-ethynylcyclopropyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)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)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is IZCNWWHXQRQFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-3-22(8-9-22)26-21(30)19(28)17-12(2)18(27-10-4-5-16(17)27)20(29)25-13-6-7-15(24)14(23)11-13/h1,6-7,11H,4-5,8-10H2,2H3,(H,25,29)(H,26,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 427.86 g/mol, XLogP of 3.25, 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-ethynylcyclopropyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).