[2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone

C35H40N6O5S — CID 126512797

About [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone

[2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 126512797) has the molecular formula C35H40N6O5S and a molecular weight of 656.81 g/mol. Its IUPAC name is [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone
• PubChem CID: 126512797
• Molecular Formula: C35H40N6O5S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.28
• IUPAC Name: [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone
• SMILES: Cc1cc(Oc2ccccc2)ncc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3n2COCCS(C)(C)C)c1N
• InChI: InChI=1S/C35H40N6O5S/c1-24-18-32(46-27-8-6-5-7-9-27)37-22-31(24)41-34(36)28(21-38-41)33(42)30-20-26-19-25(35(43)39-12-14-44-15-13-39)10-11-29(26)40(30)23-45-16-17-47(2,3)4/h5-11,18-22H,12-17,23,36H2,1-4H3
• InChIKey: XBCWPTAVJKLTCQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone?

The IUPAC name of [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone (CID 126512797) is [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone is Cc1cc(Oc2ccccc2)ncc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3n2COCCS(C)(C)C)c1N.

What is the InChIKey of [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone?

The InChIKey is XBCWPTAVJKLTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O5S/c1-24-18-32(46-27-8-6-5-7-9-27)37-22-31(24)41-34(36)28(21-38-41)33(42)30-20-26-19-25(35(43)39-12-14-44-15-13-39)10-11-29(26)40(30)23-45-16-17-47(2,3)4/h5-11,18-22H,12-17,23,36H2,1-4H3.

What are the key properties of [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone?

[2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 656.81 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 126512797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).