2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid

C26H28ClF2N3O5 — CID 164992003

About 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid

2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid (PubChem CID 164992003) has the molecular formula C26H28ClF2N3O5 and a molecular weight of 535.98 g/mol. Its IUPAC name is 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid
• PubChem CID: 164992003
• Molecular Formula: C26H28ClF2N3O5
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.17
• IUPAC Name: 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid
• SMILES: Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)O)CC3)n3c2CCC3)cc1F
• InChI: InChI=1S/C26H28ClF2N3O5/c1-13-16(28)11-15(12-17(13)29)30-24(36)20-18-4-3-9-32(18)22(21(20)27)23(35)25(37)31-26(2)7-5-14(6-8-26)10-19(33)34/h11-12,14H,3-10H2,1-2H3,(H,30,36)(H,31,37)(H,33,34)
• InChIKey: MZXHBCCIOCVHDU-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 117.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid (CID 164992003) is 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid is Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)O)CC3)n3c2CCC3)cc1F.

What is the InChIKey of 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid?

The InChIKey is MZXHBCCIOCVHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N3O5/c1-13-16(28)11-15(12-17(13)29)30-24(36)20-18-4-3-9-32(18)22(21(20)27)23(35)25(37)31-26(2)7-5-14(6-8-26)10-19(33)34/h11-12,14H,3-10H2,1-2H3,(H,30,36)(H,31,37)(H,33,34).

What are the key properties of 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid?

2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid has a molecular weight of 535.98 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid is sourced from PubChem (CID 164992003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).