3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C23H24F3N3O4 — CID 146449753

IUPAC3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC3(CO)CC(F)(F)C3)n3c2CCCC3)ccc1F
InChIInChI=1S/C23H24F3N3O4/c1-13-8-14(5-6-16(13)24)27-20(32)15-9-18(29-7-3-2-4-17(15)29)19(31)21(33)28-22(12-30)10-23(25,26)11-22/h5-6,8-9,30H,2-4,7,10-12H2,1H3,(H,27,32)(H,28,33)
InChIKeyQAVQSSBCNXDSQP-UHFFFAOYSA-N
MW463.46 g/mol
LogP2.98
Rot. Bonds6

About 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146449753) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146449753
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC3(CO)CC(F)(F)C3)n3c2CCCC3)ccc1F
InChIInChI=1S/C23H24F3N3O4/c1-13-8-14(5-6-16(13)24)27-20(32)15-9-18(29-7-3-2-4-17(15)29)19(31)21(33)28-22(12-30)10-23(25,26)11-22/h5-6,8-9,30H,2-4,7,10-12H2,1H3,(H,27,32)(H,28,33)
InChIKeyQAVQSSBCNXDSQP-UHFFFAOYSA-N
XLogP2.98
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.98
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 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146449753) is 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC3(CO)CC(F)(F)C3)n3c2CCCC3)ccc1F.
What is the InChIKey of 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is QAVQSSBCNXDSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-13-8-14(5-6-16(13)24)27-20(32)15-9-18(29-7-3-2-4-17(15)29)19(31)21(33)28-22(12-30)10-23(25,26)11-22/h5-6,8-9,30H,2-4,7,10-12H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146449753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).