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

C27H21Cl2FN4O4S — CID 158114638

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

[5-amino-1-[6-(2-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 158114638) has the molecular formula C27H21Cl2FN4O4S and a molecular weight of 587.46 g/mol. Its IUPAC name is [5-amino-1-[6-(2-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[6-(2-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
• PubChem CID: 158114638
• Molecular Formula: C27H21Cl2FN4O4S
• Molecular Weight: 587.46 g/mol
• Exact Mass: 586.06
• IUPAC Name: [5-amino-1-[6-(2-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
• SMILES: Cc1cc(Oc2c(F)cccc2Cl)ncc1-n1ncc(C(=O)C2=Cc3cc(Cl)c(CS(C)(=O)=O)cc3C2)c1N
• InChI: InChI=1S/C27H21Cl2FN4O4S/c1-14-6-24(38-26-20(28)4-3-5-22(26)30)32-12-23(14)34-27(31)19(11-33-34)25(35)17-7-15-9-18(13-39(2,36)37)21(29)10-16(15)8-17/h3-6,8-12H,7,13,31H2,1-2H3
• InChIKey: FQVSKSUAEGZKEV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 117.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.46
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [5-amino-1-[6-(2-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 158114638) is [5-amino-1-[6-(2-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.

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

The canonical SMILES for [5-amino-1-[6-(2-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1cc(Oc2c(F)cccc2Cl)ncc1-n1ncc(C(=O)C2=Cc3cc(Cl)c(CS(C)(=O)=O)cc3C2)c1N.

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

The InChIKey is FQVSKSUAEGZKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O4S/c1-14-6-24(38-26-20(28)4-3-5-22(26)30)32-12-23(14)34-27(31)19(11-33-34)25(35)17-7-15-9-18(13-39(2,36)37)21(29)10-16(15)8-17/h3-6,8-12H,7,13,31H2,1-2H3.

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

[5-amino-1-[6-(2-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 587.46 g/mol, XLogP of 5.76, 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-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 158114638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).