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

C29H24F4N4O4S — CID 149331800

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

[5-amino-1-[6-(3,5-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 149331800) has the molecular formula C29H24F4N4O4S and a molecular weight of 600.59 g/mol. Its IUPAC name is [5-amino-1-[6-(3,5-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[6-(3,5-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone
• PubChem CID: 149331800
• Molecular Formula: C29H24F4N4O4S
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.15
• IUPAC Name: [5-amino-1-[6-(3,5-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone
• SMILES: Cc1cc(Oc2cc(F)cc(F)c2)ncc1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(=O)(=O)CCCF)cc3C2)c1N
• InChI: InChI=1S/C29H24F4N4O4S/c1-16-5-27(41-23-11-21(31)10-22(32)12-23)35-14-26(16)37-29(34)24(13-36-37)28(38)19-6-17-8-20(25(33)9-18(17)7-19)15-42(39,40)4-2-3-30/h5,7-14H,2-4,6,15,34H2,1H3
• InChIKey: YCLMQWGBFSIJOB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 117.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [5-amino-1-[6-(3,5-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 149331800) is [5-amino-1-[6-(3,5-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone.

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

The canonical SMILES for [5-amino-1-[6-(3,5-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1cc(Oc2cc(F)cc(F)c2)ncc1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(=O)(=O)CCCF)cc3C2)c1N.

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

The InChIKey is YCLMQWGBFSIJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O4S/c1-16-5-27(41-23-11-21(31)10-22(32)12-23)35-14-26(16)37-29(34)24(13-36-37)28(38)19-6-17-8-20(25(33)9-18(17)7-19)15-42(39,40)4-2-3-30/h5,7-14H,2-4,6,15,34H2,1H3.

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

[5-amino-1-[6-(3,5-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 600.59 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[6-(3,5-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 149331800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).