[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone

C39H34ClF2N5O5S — CID 149112205

About [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone (PubChem CID 149112205) has the molecular formula C39H34ClF2N5O5S and a molecular weight of 758.25 g/mol. Its IUPAC name is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone
• PubChem CID: 149112205
• Molecular Formula: C39H34ClF2N5O5S
• Molecular Weight: 758.25 g/mol
• Exact Mass: 757.19
• IUPAC Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone
• SMILES: Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OC4CCN(C5CS(=O)(=O)C5)CC4)c(-c4ccccc4Cl)cc3C2)c1N
• InChI: InChI=1S/C39H34ClF2N5O5S/c1-22-13-36(52-38-32(41)7-4-8-33(38)42)44-19-34(22)47-39(43)30(18-45-47)37(48)25-14-23-16-29(28-5-2-3-6-31(28)40)35(17-24(23)15-25)51-27-9-11-46(12-10-27)26-20-53(49,50)21-26/h2-8,13,15-19,26-27H,9-12,14,20-21,43H2,1H3
• InChIKey: QXMCUTAGSAJXDH-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 129.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.25
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone (CID 149112205) is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-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-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone?

The canonical SMILES for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone is Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OC4CCN(C5CS(=O)(=O)C5)CC4)c(-c4ccccc4Cl)cc3C2)c1N.

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

The InChIKey is QXMCUTAGSAJXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClF2N5O5S/c1-22-13-36(52-38-32(41)7-4-8-33(38)42)44-19-34(22)47-39(43)30(18-45-47)37(48)25-14-23-16-29(28-5-2-3-6-31(28)40)35(17-24(23)15-25)51-27-9-11-46(12-10-27)26-20-53(49,50)21-26/h2-8,13,15-19,26-27H,9-12,14,20-21,43H2,1H3.

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

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone has a molecular weight of 758.25 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone is sourced from PubChem (CID 149112205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).