[5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone

C36H36F2IN5O5S — CID 154018690

About [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone

[5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone (PubChem CID 154018690) has the molecular formula C36H36F2IN5O5S and a molecular weight of 815.68 g/mol. Its IUPAC name is [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone
• PubChem CID: 154018690
• Molecular Formula: C36H36F2IN5O5S
• Molecular Weight: 815.68 g/mol
• Exact Mass: 815.14
• IUPAC Name: [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone
• SMILES: C=Ic1ccccc1Oc1ccc(-n2ncc(C(=O)c3cc4cc(OCC(F)F)c(C5CCN(S(=O)(=O)C6CC6)CC5)cc4[nH]3)c2N)c(C)c1
• InChI: InChI=1S/C36H36F2IN5O5S/c1-21-15-24(49-32-6-4-3-5-28(32)39-2)7-10-31(21)44-36(40)27(19-41-44)35(45)30-16-23-17-33(48-20-34(37)38)26(18-29(23)42-30)22-11-13-43(14-12-22)50(46,47)25-8-9-25/h3-7,10,15-19,22,25,34,42H,2,8-9,11-14,20,40H2,1H3
• InChIKey: BAISBKMBUMEUGI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 132.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.68
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone?

The IUPAC name of [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone (CID 154018690) is [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone?

The canonical SMILES for [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone is C=Ic1ccccc1Oc1ccc(-n2ncc(C(=O)c3cc4cc(OCC(F)F)c(C5CCN(S(=O)(=O)C6CC6)CC5)cc4[nH]3)c2N)c(C)c1.

What is the InChIKey of [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone?

The InChIKey is BAISBKMBUMEUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2IN5O5S/c1-21-15-24(49-32-6-4-3-5-28(32)39-2)7-10-31(21)44-36(40)27(19-41-44)35(45)30-16-23-17-33(48-20-34(37)38)26(18-29(23)42-30)22-11-13-43(14-12-22)50(46,47)25-8-9-25/h3-7,10,15-19,22,25,34,42H,2,8-9,11-14,20,40H2,1H3.

What are the key properties of [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone?

[5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone has a molecular weight of 815.68 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone is sourced from PubChem (CID 154018690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).