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

C23H19F5N6O3 — CID 134285284

IUPAC1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1cc(F)c(F)c(F)c1)CCC2
InChIInChI=1S/C23H19F5N6O3/c1-10-16(19(35)21(37)31-22(8-23(27,28)9-22)15-7-29-33-32-15)14-3-2-4-34(14)18(10)20(36)30-11-5-12(24)17(26)13(25)6-11/h5-7H,2-4,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33)
InChIKeyJSRZDJNDLPMVHE-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.15
Rot. Bonds6

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

1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285284) has the molecular formula C23H19F5N6O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)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-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285284
Molecular FormulaC23H19F5N6O3
Molecular Weight522.43 g/mol
Exact Mass522.14
IUPAC Name1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1cc(F)c(F)c(F)c1)CCC2
InChIInChI=1S/C23H19F5N6O3/c1-10-16(19(35)21(37)31-22(8-23(27,28)9-22)15-7-29-33-32-15)14-3-2-4-34(14)18(10)20(36)30-11-5-12(24)17(26)13(25)6-11/h5-7H,2-4,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33)
InChIKeyJSRZDJNDLPMVHE-UHFFFAOYSA-N
XLogP3.15
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2H-triazol-4-yl)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-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285284) is 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)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-(2H-triazol-4-yl)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-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1cc(F)c(F)c(F)c1)CCC2.
What is the InChIKey of 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is JSRZDJNDLPMVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N6O3/c1-10-16(19(35)21(37)31-22(8-23(27,28)9-22)15-7-29-33-32-15)14-3-2-4-34(14)18(10)20(36)30-11-5-12(24)17(26)13(25)6-11/h5-7H,2-4,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33).
What are the key properties of 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 522.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).