(2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate

C33H25F5N4O6S — CID 171549270

About (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate

(2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate (PubChem CID 171549270) has the molecular formula C33H25F5N4O6S and a molecular weight of 700.64 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate
• PubChem CID: 171549270
• Molecular Formula: C33H25F5N4O6S
• Molecular Weight: 700.64 g/mol
• Exact Mass: 700.14
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate
• SMILES: CCc1ccc(O[C@H](C)c2cc(C)cc3c(=O)c(C)c(-c4ccc5nn(C)cc5n4)oc23)c(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)n1
• InChI: InChI=1S/C33H25F5N4O6S/c1-6-17-7-10-23(33(39-17)49(44,45)48-32-27(37)25(35)24(34)26(36)28(32)38)46-16(4)18-11-14(2)12-19-29(43)15(3)30(47-31(18)19)21-9-8-20-22(40-21)13-42(5)41-20/h7-13,16H,6H2,1-5H3/t16-/m1/s1
• InChIKey: HQBLSNDJPOJUDM-MRXNPFEDSA-N
• XLogP: 6.92
• TPSA: 126.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.64
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate (CID 171549270) is (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate is CCc1ccc(O[C@H](C)c2cc(C)cc3c(=O)c(C)c(-c4ccc5nn(C)cc5n4)oc23)c(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)n1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate?

The InChIKey is HQBLSNDJPOJUDM-MRXNPFEDSA-N. The full InChI is InChI=1S/C33H25F5N4O6S/c1-6-17-7-10-23(33(39-17)49(44,45)48-32-27(37)25(35)24(34)26(36)28(32)38)46-16(4)18-11-14(2)12-19-29(43)15(3)30(47-31(18)19)21-9-8-20-22(40-21)13-42(5)41-20/h7-13,16H,6H2,1-5H3/t16-/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate?

(2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate has a molecular weight of 700.64 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazolo[4,3-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]-6-ethylpyridine-2-sulfonate is sourced from PubChem (CID 171549270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).