3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide

C55H45ClFN9O9 — CID 171549211

About 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide

3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide (PubChem CID 171549211) has the molecular formula C55H45ClFN9O9 and a molecular weight of 1030.47 g/mol. Its IUPAC name is 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide
• PubChem CID: 171549211
• Molecular Formula: C55H45ClFN9O9
• Molecular Weight: 1030.47 g/mol
• Exact Mass: 1029.30
• IUPAC Name: 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide
• SMILES: Cc1cc(C(C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1.Cc1cc(C(C)Oc2ccc(F)nc2C(N)=O)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C28H22ClN5O5.C27H23FN4O4/c1-13-9-18(15(3)37-21-7-8-22(29)30-23(21)27-31-28(36)39-33-27)26-19(10-13)24(35)14(2)25(38-26)16-5-6-20-17(11-16)12-34(4)32-20;1-13-9-18(15(3)35-21-7-8-22(28)30-23(21)27(29)34)26-19(10-13)24(33)14(2)25(36-26)16-5-6-20-17(11-16)12-32(4)31-20/h5-12,15H,1-4H3,(H,31,33,36);5-12,15H,1-4H3,(H2,29,34)
• InChIKey: WRHZHQILPUALHL-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 242.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.47
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide?

The IUPAC name of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide (CID 171549211) is 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide.

What is the SMILES notation for 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide?

The canonical SMILES for 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide is Cc1cc(C(C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1.Cc1cc(C(C)Oc2ccc(F)nc2C(N)=O)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide?

The InChIKey is WRHZHQILPUALHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O5.C27H23FN4O4/c1-13-9-18(15(3)37-21-7-8-22(29)30-23(21)27-31-28(36)39-33-27)26-19(10-13)24(35)14(2)25(38-26)16-5-6-20-17(11-16)12-34(4)32-20;1-13-9-18(15(3)35-21-7-8-22(28)30-23(21)27(29)34)26-19(10-13)24(33)14(2)25(36-26)16-5-6-20-17(11-16)12-32(4)31-20/h5-12,15H,1-4H3,(H,31,33,36);5-12,15H,1-4H3,(H2,29,34).

What are the key properties of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide?

3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide has a molecular weight of 1030.47 g/mol, XLogP of 10.23, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide is sourced from PubChem (CID 171549211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).