[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate

C30H26ClFN4O7S — CID 87189304

About [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate

[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate (PubChem CID 87189304) has the molecular formula C30H26ClFN4O7S and a molecular weight of 641.08 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate
• PubChem CID: 87189304
• Molecular Formula: C30H26ClFN4O7S
• Molecular Weight: 641.08 g/mol
• Exact Mass: 640.12
• IUPAC Name: [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate
• SMILES: CS(=O)(=O)OCC1C(C(=O)Nc2ccc(Cl)cn2)C1C(=O)Nc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1F
• InChI: InChI=1S/C30H26ClFN4O7S/c1-44(40,41)43-17-22-27(28(22)30(39)35-25-10-7-19(31)15-33-25)29(38)34-24-9-8-20(13-23(24)32)36-12-11-21(14-26(36)37)42-16-18-5-3-2-4-6-18/h2-15,22,27-28H,16-17H2,1H3,(H,34,38)(H,33,35,39)
• InChIKey: GNQBMENZGMMLEH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.08
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate?

The IUPAC name of [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate (CID 87189304) is [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate.

What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate?

The canonical SMILES for [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate is CS(=O)(=O)OCC1C(C(=O)Nc2ccc(Cl)cn2)C1C(=O)Nc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1F.

What is the InChIKey of [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate?

The InChIKey is GNQBMENZGMMLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O7S/c1-44(40,41)43-17-22-27(28(22)30(39)35-25-10-7-19(31)15-33-25)29(38)34-24-9-8-20(13-23(24)32)36-12-11-21(14-26(36)37)42-16-18-5-3-2-4-6-18/h2-15,22,27-28H,16-17H2,1H3,(H,34,38)(H,33,35,39).

What are the key properties of [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate?

[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate has a molecular weight of 641.08 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[2-fluoro-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]carbamoyl]cyclopropyl]methyl methanesulfonate is sourced from PubChem (CID 87189304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).