1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C23H26FN5O3 — CID 170361924

About 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 170361924) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 170361924
• Molecular Formula: C23H26FN5O3
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.20
• IUPAC Name: 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: CN/C=C(\N)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cccc(F)c3)n3c2CCC3)CC1
• InChI: InChI=1S/C23H26FN5O3/c1-13-18(20(30)22(32)28-23(8-9-23)17(25)12-26-2)16-7-4-10-29(16)19(13)21(31)27-15-6-3-5-14(24)11-15/h3,5-6,11-12,26H,4,7-10,25H2,1-2H3,(H,27,31)(H,28,32)/b17-12-
• InChIKey: VMLQZGUZKBAJOV-ATVHPVEESA-N
• XLogP: 1.99
• TPSA: 118.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 170361924) is 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CN/C=C(\N)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cccc(F)c3)n3c2CCC3)CC1.

What is the InChIKey of 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is VMLQZGUZKBAJOV-ATVHPVEESA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-13-18(20(30)22(32)28-23(8-9-23)17(25)12-26-2)16-7-4-10-29(16)19(13)21(31)27-15-6-3-5-14(24)11-15/h3,5-6,11-12,26H,4,7-10,25H2,1-2H3,(H,27,31)(H,28,32)/b17-12-.

What are the key properties of 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 170361924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).