[5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone

C30H28F2N4O4S — CID 158281260

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

[5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 158281260) has the molecular formula C30H28F2N4O4S and a molecular weight of 578.64 g/mol. Its IUPAC name is [5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone
• PubChem CID: 158281260
• Molecular Formula: C30H28F2N4O4S
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.18
• IUPAC Name: [5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone
• SMILES: Cc1ccccc1Oc1cc(C)c(-n2ncc(C(=O)C3=Cc4cc(F)c(CS(=O)(=O)CCCF)cc4C3)c2N)cn1
• InChI: InChI=1S/C30H28F2N4O4S/c1-18-6-3-4-7-27(18)40-28-10-19(2)26(16-34-28)36-30(33)24(15-35-36)29(37)22-11-20-13-23(25(32)14-21(20)12-22)17-41(38,39)9-5-8-31/h3-4,6-7,10,12-16H,5,8-9,11,17,33H2,1-2H3
• InChIKey: GKFVPCXJRAVNEI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 117.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 158281260) is [5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone.

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

The canonical SMILES for [5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1ccccc1Oc1cc(C)c(-n2ncc(C(=O)C3=Cc4cc(F)c(CS(=O)(=O)CCCF)cc4C3)c2N)cn1.

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

The InChIKey is GKFVPCXJRAVNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O4S/c1-18-6-3-4-7-27(18)40-28-10-19(2)26(16-34-28)36-30(33)24(15-35-36)29(37)22-11-20-13-23(25(32)14-21(20)12-22)17-41(38,39)9-5-8-31/h3-4,6-7,10,12-16H,5,8-9,11,17,33H2,1-2H3.

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

[5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 578.64 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 158281260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).