[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone

C29H28FN7O3S — CID 145211487

About [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone

[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone (PubChem CID 145211487) has the molecular formula C29H28FN7O3S and a molecular weight of 573.65 g/mol. Its IUPAC name is [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone
• PubChem CID: 145211487
• Molecular Formula: C29H28FN7O3S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.20
• IUPAC Name: [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone
• SMILES: Cc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5ccccc5F)cc4C)c3N)[nH]c2cc1NSN1CCOCC1
• InChI: InChI=1S/C29H28FN7O3S/c1-17-11-19-13-24(34-23(19)14-22(17)35-41-36-7-9-39-10-8-36)28(38)20-15-33-37(29(20)31)25-16-32-27(12-18(25)2)40-26-6-4-3-5-21(26)30/h3-6,11-16,34-35H,7-10,31H2,1-2H3
• InChIKey: JXVAZJDGTASNIP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone?

The IUPAC name of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone (CID 145211487) is [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone?

The canonical SMILES for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone is Cc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5ccccc5F)cc4C)c3N)[nH]c2cc1NSN1CCOCC1.

What is the InChIKey of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone?

The InChIKey is JXVAZJDGTASNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3S/c1-17-11-19-13-24(34-23(19)14-22(17)35-41-36-7-9-39-10-8-36)28(38)20-15-33-37(29(20)31)25-16-32-27(12-18(25)2)40-26-6-4-3-5-21(26)30/h3-6,11-16,34-35H,7-10,31H2,1-2H3.

What are the key properties of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone?

[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone has a molecular weight of 573.65 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone is sourced from PubChem (CID 145211487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).