N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C23H22ClFN6O3 — CID 134285128

About N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285128) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285128
• Molecular Formula: C23H22ClFN6O3
• Molecular Weight: 484.92 g/mol
• Exact Mass: 484.14
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(c3cn(C)nn3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C23H22ClFN6O3/c1-12-18(20(32)22(34)27-23(7-8-23)17-11-30(2)29-28-17)16-4-3-9-31(16)19(12)21(33)26-13-5-6-15(25)14(24)10-13/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,33)(H,27,34)
• InChIKey: DWRBRZDKDOKLTA-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.92
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285128) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn(C)nn3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is DWRBRZDKDOKLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-12-18(20(32)22(34)27-23(7-8-23)17-11-30(2)29-28-17)16-4-3-9-31(16)19(12)21(33)26-13-5-6-15(25)14(24)10-13/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,33)(H,27,34).

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 484.92 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).