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

C34H33F4N5O5S — CID 159165048

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

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-inden-2-yl]methanone (PubChem CID 159165048) has the molecular formula C34H33F4N5O5S and a molecular weight of 699.73 g/mol. Its IUPAC name is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-inden-2-yl]methanone
• PubChem CID: 159165048
• Molecular Formula: C34H33F4N5O5S
• Molecular Weight: 699.73 g/mol
• Exact Mass: 699.21
• IUPAC Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-inden-2-yl]methanone
• SMILES: Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OCC(F)F)c(CC4CCN(S(C)(=O)=O)CC4)cc3C2)c1N
• InChI: InChI=1S/C34H33F4N5O5S/c1-19-10-31(48-33-26(35)4-3-5-27(33)36)40-17-28(19)43-34(39)25(16-41-43)32(44)24-13-21-12-23(29(15-22(21)14-24)47-18-30(37)38)11-20-6-8-42(9-7-20)49(2,45)46/h3-5,10,12,14-17,20,30H,6-9,11,13,18,39H2,1-2H3
• InChIKey: KKYSBELSVMACSS-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 129.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-inden-2-yl]methanone (CID 159165048) is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-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]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-inden-2-yl]methanone?

The canonical SMILES for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-inden-2-yl]methanone is Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OCC(F)F)c(CC4CCN(S(C)(=O)=O)CC4)cc3C2)c1N.

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

The InChIKey is KKYSBELSVMACSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N5O5S/c1-19-10-31(48-33-26(35)4-3-5-27(33)36)40-17-28(19)43-34(39)25(16-41-43)32(44)24-13-21-12-23(29(15-22(21)14-24)47-18-30(37)38)11-20-6-8-42(9-7-20)49(2,45)46/h3-5,10,12,14-17,20,30H,6-9,11,13,18,39H2,1-2H3.

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

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-inden-2-yl]methanone has a molecular weight of 699.73 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-inden-2-yl]methanone is sourced from PubChem (CID 159165048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).