[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone

C29H26F2N6O3S — CID 146258150

About [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone (PubChem CID 146258150) has the molecular formula C29H26F2N6O3S and a molecular weight of 576.63 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone
• PubChem CID: 146258150
• Molecular Formula: C29H26F2N6O3S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.18
• IUPAC Name: [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone
• SMILES: Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(F)c(NSNC4(C)COC4)cc3[nH]2)c1N
• InChI: InChI=1S/C29H26F2N6O3S/c1-16-9-18(40-26-6-4-3-5-20(26)30)7-8-25(16)37-28(32)19(13-33-37)27(38)24-11-17-10-21(31)23(12-22(17)34-24)35-41-36-29(2)14-39-15-29/h3-13,34-36H,14-15,32H2,1-2H3
• InChIKey: MTFILGLYFFXSQU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 119.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone?

The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone (CID 146258150) is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone?

The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(F)c(NSNC4(C)COC4)cc3[nH]2)c1N.

What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone?

The InChIKey is MTFILGLYFFXSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3S/c1-16-9-18(40-26-6-4-3-5-20(26)30)7-8-25(16)37-28(32)19(13-33-37)27(38)24-11-17-10-21(31)23(12-22(17)34-24)35-41-36-29(2)14-39-15-29/h3-13,34-36H,14-15,32H2,1-2H3.

What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone?

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone has a molecular weight of 576.63 g/mol, XLogP of 5.90, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 146258150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).