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

C22H19ClFN5O3S — CID 134285072

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

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285072) has the molecular formula C22H19ClFN5O3S and a molecular weight of 487.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285072
• Molecular Formula: C22H19ClFN5O3S
• Molecular Weight: 487.94 g/mol
• Exact Mass: 487.09
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(c3nncs3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C22H19ClFN5O3S/c1-11-16(18(30)20(32)27-22(6-7-22)21-28-25-10-33-21)15-3-2-8-29(15)17(11)19(31)26-12-4-5-14(24)13(23)9-12/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,31)(H,27,32)
• InChIKey: MAMXSTZCTVKKMP-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.94
LogP ≤ 5	3.63
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-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285072) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3nncs3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.

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

The InChIKey is MAMXSTZCTVKKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3S/c1-11-16(18(30)20(32)27-22(6-7-22)21-28-25-10-33-21)15-3-2-8-29(15)17(11)19(31)26-12-4-5-14(24)13(23)9-12/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,31)(H,27,32).

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

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 487.94 g/mol, XLogP of 3.63, 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-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).