2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid

C16H13F4N5O4S — CID 69274645

About 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid

2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid (PubChem CID 69274645) has the molecular formula C16H13F4N5O4S and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid
• PubChem CID: 69274645
• Molecular Formula: C16H13F4N5O4S
• Molecular Weight: 447.37 g/mol
• Exact Mass: 447.06
• IUPAC Name: 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid
• SMILES: O=C(O)NCCc1cn(S(=O)(=O)c2cnn(C(F)F)c2)c(-c2cccnc2F)c1F
• InChI: InChI=1S/C16H13F4N5O4S/c17-12-9(3-5-22-16(26)27)7-25(13(12)11-2-1-4-21-14(11)18)30(28,29)10-6-23-24(8-10)15(19)20/h1-2,4,6-8,15,22H,3,5H2,(H,26,27)
• InChIKey: OMUZRQDWOGBMIX-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 119.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.37
LogP ≤ 5	2.47
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 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid?

The IUPAC name of 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid (CID 69274645) is 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid.

What is the SMILES notation for 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid?

The canonical SMILES for 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid is O=C(O)NCCc1cn(S(=O)(=O)c2cnn(C(F)F)c2)c(-c2cccnc2F)c1F.

What is the InChIKey of 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid?

The InChIKey is OMUZRQDWOGBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O4S/c17-12-9(3-5-22-16(26)27)7-25(13(12)11-2-1-4-21-14(11)18)30(28,29)10-6-23-24(8-10)15(19)20/h1-2,4,6-8,15,22H,3,5H2,(H,26,27).

What are the key properties of 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid?

2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid has a molecular weight of 447.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 69274645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).