6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile

C87H64F12N20O5 — CID 158130219

About 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile

6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile (PubChem CID 158130219) has the molecular formula C87H64F12N20O5 and a molecular weight of 1697.58 g/mol. Its IUPAC name is 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile
• PubChem CID: 158130219
• Molecular Formula: C87H64F12N20O5
• Molecular Weight: 1697.58 g/mol
• Exact Mass: 1696.52
• IUPAC Name: 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile
• SMILES: CCc1nn2ccccc2c1-c1cc(C#N)cc(Nc2ccc(OC(F)(F)F)cc2)n1.CCc1nn2ccccc2c1-c1cc(C#N)cc(Nc2ccc(OC(F)F)c(F)c2)n1.CCc1nn2ccccc2c1-c1cc(C#N)cc(Nc2ccc(OC(F)F)cc2)n1.[O-][n+]1cc(Nc2ccc(OC(F)F)cc2)nc(-n2c(C3CC3)nc3cc(F)c(F)cc32)c1
• InChI: InChI=1S/2C22H16F3N5O.C22H17F2N5O.C21H15F4N5O2/c1-2-17-21(19-5-3-4-10-30(19)29-17)18-11-14(13-26)12-20(28-18)27-15-6-8-16(9-7-15)31-22(23,24)25;1-2-16-21(18-5-3-4-8-30(18)29-16)17-9-13(12-26)10-20(28-17)27-14-6-7-19(15(23)11-14)31-22(24)25;1-2-17-21(19-5-3-4-10-29(19)28-17)18-11-14(13-25)12-20(27-18)26-15-6-8-16(9-7-15)30-22(23)24;22-14-7-16-17(8-15(14)23)30(20(27-16)11-1-2-11)19-10-29(31)9-18(28-19)26-12-3-5-13(6-4-12)32-21(24)25/h3-12H,2H2,1H3,(H,27,28);3-11,22H,2H2,1H3,(H,27,28);3-12,22H,2H2,1H3,(H,26,27);3-11,21H,1-2H2,(H,26,28)
• InChIKey: FSRJASFQDLGHKK-UHFFFAOYSA-N
• XLogP: 20.52
• TPSA: 304.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.58
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile?

The IUPAC name of 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile (CID 158130219) is 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile.

What is the SMILES notation for 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile?

The canonical SMILES for 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile is CCc1nn2ccccc2c1-c1cc(C#N)cc(Nc2ccc(OC(F)(F)F)cc2)n1.CCc1nn2ccccc2c1-c1cc(C#N)cc(Nc2ccc(OC(F)F)c(F)c2)n1.CCc1nn2ccccc2c1-c1cc(C#N)cc(Nc2ccc(OC(F)F)cc2)n1.[O-][n+]1cc(Nc2ccc(OC(F)F)cc2)nc(-n2c(C3CC3)nc3cc(F)c(F)cc32)c1.

What is the InChIKey of 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile?

The InChIKey is FSRJASFQDLGHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H16F3N5O.C22H17F2N5O.C21H15F4N5O2/c1-2-17-21(19-5-3-4-10-30(19)29-17)18-11-14(13-26)12-20(28-18)27-15-6-8-16(9-7-15)31-22(23,24)25;1-2-16-21(18-5-3-4-8-30(18)29-16)17-9-13(12-26)10-20(28-17)27-14-6-7-19(15(23)11-14)31-22(24)25;1-2-17-21(19-5-3-4-10-29(19)28-17)18-11-14(13-25)12-20(27-18)26-15-6-8-16(9-7-15)30-22(23)24;22-14-7-16-17(8-15(14)23)30(20(27-16)11-1-2-11)19-10-29(31)9-18(28-19)26-12-3-5-13(6-4-12)32-21(24)25/h3-12H,2H2,1H3,(H,27,28);3-11,22H,2H2,1H3,(H,27,28);3-12,22H,2H2,1H3,(H,26,27);3-11,21H,1-2H2,(H,26,28).

What are the key properties of 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile?

6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile has a molecular weight of 1697.58 g/mol, XLogP of 20.52, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclopropyl-5,6-difluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-4-oxidopyrazin-4-ium-2-amine;2-[4-(difluoromethoxy)anilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile is sourced from PubChem (CID 158130219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).