3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C22H24F3N3O3 — CID 146450313

IUPAC3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC(C)(C)NC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCCC2
InChIInChI=1S/C22H24F3N3O3/c1-22(2,3)27-21(31)18(29)17-11-14(16-6-4-5-9-28(16)17)20(30)26-12-7-8-15(23)13(10-12)19(24)25/h7-8,10-11,19H,4-6,9H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyMDQZHCKLFUJVLJ-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.25
Rot. Bonds5

About 3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146450313) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146450313
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC(C)(C)NC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCCC2
InChIInChI=1S/C22H24F3N3O3/c1-22(2,3)27-21(31)18(29)17-11-14(16-6-4-5-9-28(16)17)20(30)26-12-7-8-15(23)13(10-12)19(24)25/h7-8,10-11,19H,4-6,9H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyMDQZHCKLFUJVLJ-UHFFFAOYSA-N
XLogP4.25
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Olinone
CID 91668531
HC067047
CID 2742550
Rhazinal
CID 12041235
2-Amino-3-(4-fluorobenzoyl)indolizine-1-carboxamide
CID 5306648
N-(1-cyano-1-methylethyl)-2-oxo-2-(2-phenyl-3-indolizinyl)acetamide
CID 1566182
N-[(1-ethylpyrrolidin-2-yl)methyl]-1,5-dimethyl-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 5307663
2-(5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl)-N,N-dihexyl-2-oxoacetamide
CID 25107781
N-cyclopentyl-1,5-dimethyl-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 5309741
N-(3-(4-(4-Fluorophenyl)piperazin-1-yl)propyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 49863694
2-methyl-5-phenyl-1-propyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carboxamide;hydrochloride
CID 49863777
N-(3,4-Difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 130408536
4-(2-anilino-2-oxo-acetyl)-N-(3,4-difluorophenyl)-1-methyl-pyrrole-2-carboxamide
CID 130408553

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146450313) is 3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is CC(C)(C)NC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCCC2.
What is the InChIKey of 3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is MDQZHCKLFUJVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-22(2,3)27-21(31)18(29)17-11-14(16-6-4-5-9-28(16)17)20(30)26-12-7-8-15(23)13(10-12)19(24)25/h7-8,10-11,19H,4-6,9H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of 3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146450313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).