3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C22H21F4N3O3 — CID 146535123

IUPAC3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC1(NC(=O)C(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)c3n2CCCC3)CC(F)(F)C1
InChIInChI=1S/C22H21F4N3O3/c1-21(10-22(25,26)11-21)28-20(32)18(30)17-9-13(16-4-2-3-7-29(16)17)19(31)27-12-5-6-14(23)15(24)8-12/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,27,31)(H,28,32)
InChIKeyIKGUMFJSODKJNF-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.84
Rot. Bonds5

About 3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146535123) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is 3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146535123
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Name3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC1(NC(=O)C(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)c3n2CCCC3)CC(F)(F)C1
InChIInChI=1S/C22H21F4N3O3/c1-21(10-22(25,26)11-21)28-20(32)18(30)17-9-13(16-4-2-3-7-29(16)17)19(31)27-12-5-6-14(23)15(24)8-12/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,27,31)(H,28,32)
InChIKeyIKGUMFJSODKJNF-UHFFFAOYSA-N
XLogP3.84
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.84
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

3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146450260
N-(3-chloro-4-fluorophenyl)-3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146449751
1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285261
3-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 139507448
N-(4-fluoro-3-methylphenyl)-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146450232
methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 164801012
N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146476446
3-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 153293061
N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285223
N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 139525111
3-N-(3,4-difluorophenyl)-4-fluoro-1-N-(1-methylcyclobutyl)benzene-1,3-dicarboxamide
CID 76900732
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
CID 146496069

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146535123) is 3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is CC1(NC(=O)C(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)c3n2CCCC3)CC(F)(F)C1.
What is the InChIKey of 3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is IKGUMFJSODKJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-21(10-22(25,26)11-21)28-20(32)18(30)17-9-13(16-4-2-3-7-29(16)17)19(31)27-12-5-6-14(23)15(24)8-12/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 451.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146535123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).