(1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide

C21H23F2N3O4 — CID 137205695

About (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide

(1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide (PubChem CID 137205695) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide.

Molecular Properties

• Compound Name: (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
• PubChem CID: 137205695
• Molecular Formula: C21H23F2N3O4
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.17
• IUPAC Name: (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
• SMILES: CCNC[C@H]1C[C@H](C)n2c(C=O)c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)c21
• InChI: InChI=1S/C21H23F2N3O4/c1-3-24-8-13-6-11(2)26-16(10-27)19(28)20(29)17(18(13)26)21(30)25-9-12-4-5-14(22)7-15(12)23/h4-5,7,10-11,13,24,28H,3,6,8-9H2,1-2H3,(H,25,30)/t11-,13+/m0/s1
• InChIKey: GGUDYHFTKDSKGF-WCQYABFASA-N
• XLogP: 2.23
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?

The IUPAC name of (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide (CID 137205695) is (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide.

What is the SMILES notation for (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?

The canonical SMILES for (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide is CCNC[C@H]1C[C@H](C)n2c(C=O)c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)c21.

What is the InChIKey of (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?

The InChIKey is GGUDYHFTKDSKGF-WCQYABFASA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-3-24-8-13-6-11(2)26-16(10-27)19(28)20(29)17(18(13)26)21(30)25-9-12-4-5-14(22)7-15(12)23/h4-5,7,10-11,13,24,28H,3,6,8-9H2,1-2H3,(H,25,30)/t11-,13+/m0/s1.

What are the key properties of (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?

(1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide is sourced from PubChem (CID 137205695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).