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

C16H13F4N5O4S — CID 69274645

IUPAC2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cn(S(=O)(=O)c2cnn(C(F)F)c2)c(-c2cccnc2F)c1F
InChIInChI=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)
InChIKeyOMUZRQDWOGBMIX-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.47
Rot. Bonds7

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 Name2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid
PubChem CID69274645
Molecular FormulaC16H13F4N5O4S
Molecular Weight447.37 g/mol
Exact Mass447.06
IUPAC Name2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cn(S(=O)(=O)c2cnn(C(F)F)c2)c(-c2cccnc2F)c1F
InChIInChI=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)
InChIKeyOMUZRQDWOGBMIX-UHFFFAOYSA-N
XLogP2.47
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).