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

C29H23F3N4O4S — CID 159029607

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

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone (PubChem CID 159029607) has the molecular formula C29H23F3N4O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone
• PubChem CID: 159029607
• Molecular Formula: C29H23F3N4O4S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.14
• IUPAC Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone
• SMILES: Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(=O)(=O)C4CC4)cc3C2)c1N
• InChI: InChI=1S/C29H23F3N4O4S/c1-15-7-26(40-28-22(30)3-2-4-23(28)31)34-13-25(15)36-29(33)21(12-35-36)27(37)18-8-16-10-19(24(32)11-17(16)9-18)14-41(38,39)20-5-6-20/h2-4,7,9-13,20H,5-6,8,14,33H2,1H3
• InChIKey: JUSDPYVSZGQHGJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 117.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone (CID 159029607) is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone.

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

The canonical SMILES for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone is Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(=O)(=O)C4CC4)cc3C2)c1N.

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

The InChIKey is JUSDPYVSZGQHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O4S/c1-15-7-26(40-28-22(30)3-2-4-23(28)31)34-13-25(15)36-29(33)21(12-35-36)27(37)18-8-16-10-19(24(32)11-17(16)9-18)14-41(38,39)20-5-6-20/h2-4,7,9-13,20H,5-6,8,14,33H2,1H3.

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

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone has a molecular weight of 580.59 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone is sourced from PubChem (CID 159029607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).