[5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate

C27H23ClF3N5O4 — CID 175079764

About [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate

[5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate (PubChem CID 175079764) has the molecular formula C27H23ClF3N5O4 and a molecular weight of 573.96 g/mol. Its IUPAC name is [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate.

Molecular Properties

• Compound Name: [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate
• PubChem CID: 175079764
• Molecular Formula: C27H23ClF3N5O4
• Molecular Weight: 573.96 g/mol
• Exact Mass: 573.14
• IUPAC Name: [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate
• SMILES: COc1cn(C(CC2CC2)c2ncc(-c3ccc(OC(N)=O)nc3F)[nH]2)c(=O)cc1-c1cc(Cl)ccc1C(F)F
• InChI: InChI=1S/C27H23ClF3N5O4/c1-39-21-12-36(23(37)10-18(21)17-9-14(28)4-5-15(17)24(29)30)20(8-13-2-3-13)26-33-11-19(34-26)16-6-7-22(35-25(16)31)40-27(32)38/h4-7,9-13,20,24H,2-3,8H2,1H3,(H2,32,38)(H,33,34)
• InChIKey: KGASELTUZYSHQF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.96
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate?

The IUPAC name of [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate (CID 175079764) is [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate.

What is the SMILES notation for [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate?

The canonical SMILES for [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate is COc1cn(C(CC2CC2)c2ncc(-c3ccc(OC(N)=O)nc3F)[nH]2)c(=O)cc1-c1cc(Cl)ccc1C(F)F.

What is the InChIKey of [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate?

The InChIKey is KGASELTUZYSHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O4/c1-39-21-12-36(23(37)10-18(21)17-9-14(28)4-5-15(17)24(29)30)20(8-13-2-3-13)26-33-11-19(34-26)16-6-7-22(35-25(16)31)40-27(32)38/h4-7,9-13,20,24H,2-3,8H2,1H3,(H2,32,38)(H,33,34).

What are the key properties of [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate?

[5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate has a molecular weight of 573.96 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate is sourced from PubChem (CID 175079764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).