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

C29H26F3N7O4S — CID 137359055

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

[5-amino-1-[5-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(4-methylsulfonylpiperazin-1-yl)-1H-indol-2-yl]methanone (PubChem CID 137359055) has the molecular formula C29H26F3N7O4S and a molecular weight of 625.63 g/mol. Its IUPAC name is [5-amino-1-[5-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(4-methylsulfonylpiperazin-1-yl)-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[5-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(4-methylsulfonylpiperazin-1-yl)-1H-indol-2-yl]methanone
• PubChem CID: 137359055
• Molecular Formula: C29H26F3N7O4S
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.17
• IUPAC Name: [5-amino-1-[5-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(4-methylsulfonylpiperazin-1-yl)-1H-indol-2-yl]methanone
• SMILES: Cc1c(Oc2c(F)cccc2F)cncc1-n1ncc(C(=O)c2cc3cc(F)c(N4CCN(S(C)(=O)=O)CC4)cc3[nH]2)c1N
• InChI: InChI=1S/C29H26F3N7O4S/c1-16-25(14-34-15-26(16)43-28-19(30)4-3-5-20(28)31)39-29(33)18(13-35-39)27(40)23-11-17-10-21(32)24(12-22(17)36-23)37-6-8-38(9-7-37)44(2,41)42/h3-5,10-15,36H,6-9,33H2,1-2H3
• InChIKey: PJGXUUKMIKHXIB-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [5-amino-1-[5-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(4-methylsulfonylpiperazin-1-yl)-1H-indol-2-yl]methanone (CID 137359055) is [5-amino-1-[5-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(4-methylsulfonylpiperazin-1-yl)-1H-indol-2-yl]methanone.

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

The canonical SMILES for [5-amino-1-[5-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(4-methylsulfonylpiperazin-1-yl)-1H-indol-2-yl]methanone is Cc1c(Oc2c(F)cccc2F)cncc1-n1ncc(C(=O)c2cc3cc(F)c(N4CCN(S(C)(=O)=O)CC4)cc3[nH]2)c1N.

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

The InChIKey is PJGXUUKMIKHXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O4S/c1-16-25(14-34-15-26(16)43-28-19(30)4-3-5-20(28)31)39-29(33)18(13-35-39)27(40)23-11-17-10-21(32)24(12-22(17)36-23)37-6-8-38(9-7-37)44(2,41)42/h3-5,10-15,36H,6-9,33H2,1-2H3.

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

[5-amino-1-[5-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(4-methylsulfonylpiperazin-1-yl)-1H-indol-2-yl]methanone has a molecular weight of 625.63 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[5-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(4-methylsulfonylpiperazin-1-yl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 137359055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).