1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C23H21F5N4O4 — CID 134285149

IUPAC1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(F)c(F)c3)n3c2CCC3)CC(F)(F)C1
InChIInChI=1S/C23H21F5N4O4/c1-10-15(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)14-4-3-5-32(14)17(10)19(34)30-11-6-12(24)16(26)13(25)7-11/h6-7H,3-5,8-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)
InChIKeyVYYKUQQLYHPWKI-UHFFFAOYSA-N
MW512.44 g/mol
LogP2.63
Rot. Bonds6

About 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285149) has the molecular formula C23H21F5N4O4 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285149
Molecular FormulaC23H21F5N4O4
Molecular Weight512.44 g/mol
Exact Mass512.15
IUPAC Name1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(F)c(F)c3)n3c2CCC3)CC(F)(F)C1
InChIInChI=1S/C23H21F5N4O4/c1-10-15(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)14-4-3-5-32(14)17(10)19(34)30-11-6-12(24)16(26)13(25)7-11/h6-7H,3-5,8-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)
InChIKeyVYYKUQQLYHPWKI-UHFFFAOYSA-N
XLogP2.63
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285149) is 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(F)c(F)c3)n3c2CCC3)CC(F)(F)C1.
What is the InChIKey of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is VYYKUQQLYHPWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O4/c1-10-15(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)14-4-3-5-32(14)17(10)19(34)30-11-6-12(24)16(26)13(25)7-11/h6-7H,3-5,8-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35).
What are the key properties of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 512.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).