1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile

C19H12F6N4O — CID 175756831

IUPAC1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cc(F)c(-c3cc4ccn(CC(F)(F)C(F)(F)F)c4cn3)[n+]([O-])c2)CC1
InChIInChI=1S/C19H12F6N4O/c20-13-6-12(17(9-26)2-3-17)8-29(30)16(13)14-5-11-1-4-28(15(11)7-27-14)10-18(21,22)19(23,24)25/h1,4-8H,2-3,10H2
InChIKeyULQUPXMIOCSIEE-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.23
Rot. Bonds4

About 1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile

1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile (PubChem CID 175756831) has the molecular formula C19H12F6N4O and a molecular weight of 426.32 g/mol. Its IUPAC name is 1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
PubChem CID175756831
Molecular FormulaC19H12F6N4O
Molecular Weight426.32 g/mol
Exact Mass426.09
IUPAC Name1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cc(F)c(-c3cc4ccn(CC(F)(F)C(F)(F)F)c4cn3)[n+]([O-])c2)CC1
InChIInChI=1S/C19H12F6N4O/c20-13-6-12(17(9-26)2-3-17)8-29(30)16(13)14-5-11-1-4-28(15(11)7-27-14)10-18(21,22)19(23,24)25/h1,4-8H,2-3,10H2
InChIKeyULQUPXMIOCSIEE-UHFFFAOYSA-N
XLogP4.23
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile (CID 175756831) is 1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile is N#CC1(c2cc(F)c(-c3cc4ccn(CC(F)(F)C(F)(F)F)c4cn3)[n+]([O-])c2)CC1.
What is the InChIKey of 1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The InChIKey is ULQUPXMIOCSIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O/c20-13-6-12(17(9-26)2-3-17)8-29(30)16(13)14-5-11-1-4-28(15(11)7-27-14)10-18(21,22)19(23,24)25/h1,4-8H,2-3,10H2.
What are the key properties of 1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 426.32 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 175756831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).