[4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C25H21Cl3FN3O4 — CID 174186907

About [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

[4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 174186907) has the molecular formula C25H21Cl3FN3O4 and a molecular weight of 552.82 g/mol. Its IUPAC name is [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 174186907
• Molecular Formula: C25H21Cl3FN3O4
• Molecular Weight: 552.82 g/mol
• Exact Mass: 551.06
• IUPAC Name: [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: COc1cc(-c2cccc(-c3ccnc(Cl)c3Cl)c2Cl)cc(F)c1CN(CC1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C25H21Cl3FN3O4/c1-36-20-10-13(15-3-2-4-16(22(15)26)17-7-8-30-24(28)23(17)27)9-19(29)18(20)12-32(25(34)35)11-14-5-6-21(33)31-14/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,31,33)(H,34,35)
• InChIKey: TTYSFZAAFGKILY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.82
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The IUPAC name of [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 174186907) is [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

What is the SMILES notation for [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The canonical SMILES for [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1cc(-c2cccc(-c3ccnc(Cl)c3Cl)c2Cl)cc(F)c1CN(CC1CCC(=O)N1)C(=O)O.

What is the InChIKey of [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The InChIKey is TTYSFZAAFGKILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3FN3O4/c1-36-20-10-13(15-3-2-4-16(22(15)26)17-7-8-30-24(28)23(17)27)9-19(29)18(20)12-32(25(34)35)11-14-5-6-21(33)31-14/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,31,33)(H,34,35).

What are the key properties of [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

[4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 552.82 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 174186907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).