1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C21H19F5N4O4 — CID 134302809

IUPAC1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC(C)(C(N)=O)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2
InChIInChI=1S/C21H19F5N4O4/c1-9-14(16(31)18(33)29-20(2,19(27)34)21(24,25)26)13-4-3-7-30(13)15(9)17(32)28-10-5-6-11(22)12(23)8-10/h5-6,8H,3-4,7H2,1-2H3,(H2,27,34)(H,28,32)(H,29,33)
InChIKeyBOOOFYIGDHEYMP-UHFFFAOYSA-N
MW486.40 g/mol
LogP2.38
Rot. Bonds6

About 1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134302809) has the molecular formula C21H19F5N4O4 and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134302809
Molecular FormulaC21H19F5N4O4
Molecular Weight486.40 g/mol
Exact Mass486.13
IUPAC Name1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC(C)(C(N)=O)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2
InChIInChI=1S/C21H19F5N4O4/c1-9-14(16(31)18(33)29-20(2,19(27)34)21(24,25)26)13-4-3-7-30(13)15(9)17(32)28-10-5-6-11(22)12(23)8-10/h5-6,8H,3-4,7H2,1-2H3,(H2,27,34)(H,28,32)(H,29,33)
InChIKeyBOOOFYIGDHEYMP-UHFFFAOYSA-N
XLogP2.38
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134302809) is 1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC(C)(C(N)=O)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2.
What is the InChIKey of 1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is BOOOFYIGDHEYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O4/c1-9-14(16(31)18(33)29-20(2,19(27)34)21(24,25)26)13-4-3-7-30(13)15(9)17(32)28-10-5-6-11(22)12(23)8-10/h5-6,8H,3-4,7H2,1-2H3,(H2,27,34)(H,28,32)(H,29,33).
What are the key properties of 1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 486.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-amino-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134302809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).