[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone

C₂₈H₂₅FN₄O₄S — CID 149023419

About [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone

[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 149023419) has the molecular formula C₂₈H₂₅FN₄O₄S and a molecular weight of 532.60 g/mol. Its IUPAC name is [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
• PubChem CID: 149023419
• Molecular Formula: C₂₈H₂₅FN₄O₄S
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.16
• IUPAC Name: [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
• SMILES: Cc1cc2c(cc1CS(C)(=O)=O)CC(C(=O)c1cnn(-c3cnc(Oc4ccccc4F)cc3C)c1N)=C2
• InChI: InChI=1S/C28H25FN4O4S/c1-16-8-18-10-20(11-19(18)12-21(16)15-38(3,35)36)27(34)22-13-32-33(28(22)30)24-14-31-26(9-17(24)2)37-25-7-5-4-6-23(25)29/h4-10,12-14H,11,15,30H2,1-3H3
• InChIKey: QDXFRRHEQKNILE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 117.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?

The IUPAC name of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 149023419) is [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?

The canonical SMILES for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1cc2c(cc1CS(C)(=O)=O)CC(C(=O)c1cnn(-c3cnc(Oc4ccccc4F)cc3C)c1N)=C2.

What is the InChIKey of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?

The InChIKey is QDXFRRHEQKNILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4S/c1-16-8-18-10-20(11-19(18)12-21(16)15-38(3,35)36)27(34)22-13-32-33(28(22)30)24-14-31-26(9-17(24)2)37-25-7-5-4-6-23(25)29/h4-10,12-14H,11,15,30H2,1-3H3.

What are the key properties of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?

[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 532.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 149023419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 149023419 — identifiers, structure, computed properties (public domain)

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