5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole

C24H20F4N4O3 — CID 16732419

About 5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole

5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole (PubChem CID 16732419) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.40 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine.

Molecular Properties

• Compound Name: 5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
• PubChem CID: 16732419
• Molecular Formula: C24H20F4N4O3
• Molecular Weight: 488.40 g/mol
• Exact Mass: 488.15
• IUPAC Name: (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine
• SMILES: CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CC5=C(C=C4)OC(C(O5)(F)F)(F)F)N
• InChI: InChI=1S/C24H20F4N4O3/c1-13-19-9-15(3-4-20(19)32-31-13)16-8-18(11-30-10-16)33-12-17(29)6-14-2-5-21-22(7-14)35-24(27,28)23(25,26)34-21/h2-5,7-11,17H,6,12,29H2,1H3,(H,31,32)/t17-/m0/s1
• InChIKey: XGYHYTSMABCFHU-KRWDZBQOSA-N
• XLogP: 4.80
• TPSA: 95.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: 735

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.40
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole?

The IUPAC name of 5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole (CID 16732419) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-amine.

What is the SMILES notation for 5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole?

The canonical SMILES for 5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole is CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CC5=C(C=C4)OC(C(O5)(F)F)(F)F)N.

What is the InChIKey of 5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole?

The InChIKey is XGYHYTSMABCFHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c1-13-19-9-15(3-4-20(19)32-31-13)16-8-18(11-30-10-16)33-12-17(29)6-14-2-5-21-22(7-14)35-24(27,28)23(25,26)34-21/h2-5,7-11,17H,6,12,29H2,1H3,(H,31,32)/t17-/m0/s1.

What are the key properties of 5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole?

5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole has a molecular weight of 488.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole is sourced from PubChem (CID 16732419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).