2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide

C30H30FN7O3S — CID 145211375

About 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide

2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide (PubChem CID 145211375) has the molecular formula C30H30FN7O3S and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide
• PubChem CID: 145211375
• Molecular Formula: C30H30FN7O3S
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide
• SMILES: Cc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5ccccc5F)cc4C)c3N)[nH]c2cc1NSCC(=O)NC(C)C
• InChI: InChI=1S/C30H30FN7O3S/c1-16(2)35-27(39)15-42-37-22-12-23-19(9-17(22)3)11-24(36-23)29(40)20-13-34-38(30(20)32)25-14-33-28(10-18(25)4)41-26-8-6-5-7-21(26)31/h5-14,16,36-37H,15,32H2,1-4H3,(H,35,39)
• InChIKey: AHQHWVYMISWIER-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	5.69
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 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide?

The IUPAC name of 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide (CID 145211375) is 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide?

The canonical SMILES for 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide is Cc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5ccccc5F)cc4C)c3N)[nH]c2cc1NSCC(=O)NC(C)C.

What is the InChIKey of 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide?

The InChIKey is AHQHWVYMISWIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O3S/c1-16(2)35-27(39)15-42-37-22-12-23-19(9-17(22)3)11-24(36-23)29(40)20-13-34-38(30(20)32)25-14-33-28(10-18(25)4)41-26-8-6-5-7-21(26)31/h5-14,16,36-37H,15,32H2,1-4H3,(H,35,39).

What are the key properties of 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide?

2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide has a molecular weight of 587.68 g/mol, XLogP of 5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 145211375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).