[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone

C33H33BrFN5O3 — CID 154018533

About [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone

[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone (PubChem CID 154018533) has the molecular formula C33H33BrFN5O3 and a molecular weight of 646.56 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone
• PubChem CID: 154018533
• Molecular Formula: C33H33BrFN5O3
• Molecular Weight: 646.56 g/mol
• Exact Mass: 645.18
• IUPAC Name: [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone
• SMILES: Cc1cc(-n2ncc(C(=O)c3cc4cc(OC5CCCCN5C(C)C)c(Br)cc4[nH]3)c2N)ccc1Oc1ccccc1F
• InChI: InChI=1S/C33H33BrFN5O3/c1-19(2)39-13-7-6-10-31(39)43-30-16-21-15-27(38-26(21)17-24(30)34)32(41)23-18-37-40(33(23)36)22-11-12-28(20(3)14-22)42-29-9-5-4-8-25(29)35/h4-5,8-9,11-12,14-19,31,38H,6-7,10,13,36H2,1-3H3
• InChIKey: VFBZQNBFMWLJQC-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.56
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone?

The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone (CID 154018533) is [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone?

The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone is Cc1cc(-n2ncc(C(=O)c3cc4cc(OC5CCCCN5C(C)C)c(Br)cc4[nH]3)c2N)ccc1Oc1ccccc1F.

What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone?

The InChIKey is VFBZQNBFMWLJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrFN5O3/c1-19(2)39-13-7-6-10-31(39)43-30-16-21-15-27(38-26(21)17-24(30)34)32(41)23-18-37-40(33(23)36)22-11-12-28(20(3)14-22)42-29-9-5-4-8-25(29)35/h4-5,8-9,11-12,14-19,31,38H,6-7,10,13,36H2,1-3H3.

What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone?

[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone has a molecular weight of 646.56 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-2-yl)oxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 154018533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).