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

C27H27ClFN3O3 — CID 142295162

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

N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 142295162) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 142295162
• Molecular Formula: C27H27ClFN3O3
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: C=C/C(=C\C=C/C)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2CCC3)CC1
• InChI: InChI=1S/C27H27ClFN3O3/c1-4-6-8-17(5-2)27(12-13-27)31-26(35)24(33)22-16(3)23(32-14-7-9-21(22)32)25(34)30-18-10-11-20(29)19(28)15-18/h4-6,8,10-11,15H,2,7,9,12-14H2,1,3H3,(H,30,34)(H,31,35)/b6-4-,17-8+
• InChIKey: HWQSZUVQFQFFGY-VHRUWASDSA-N
• XLogP: 5.31
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 142295162) is N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is C=C/C(=C\C=C/C)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2CCC3)CC1.

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

The InChIKey is HWQSZUVQFQFFGY-VHRUWASDSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c1-4-6-8-17(5-2)27(12-13-27)31-26(35)24(33)22-16(3)23(32-14-7-9-21(22)32)25(34)30-18-10-11-20(29)19(28)15-18/h4-6,8,10-11,15H,2,7,9,12-14H2,1,3H3,(H,30,34)(H,31,35)/b6-4-,17-8+.

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

N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 495.98 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 142295162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).