[2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone

C30H27F2N6O5+ — CID 123313535

About [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone

[2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone (PubChem CID 123313535) has the molecular formula C30H27F2N6O5+ and a molecular weight of 589.58 g/mol. Its IUPAC name is [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone.

Molecular Properties

• Compound Name: [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone
• PubChem CID: 123313535
• Molecular Formula: C30H27F2N6O5+
• Molecular Weight: 589.58 g/mol
• Exact Mass: 589.20
• IUPAC Name: [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone
• SMILES: COc1nc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)[N+]4(C)CCOCC4)ccc3[nH]2)c1N
• InChI: InChI=1S/C30H26F2N6O5/c1-38(10-12-42-13-11-38)30(40)17-6-7-21-18(14-17)15-22(35-21)27(39)19-16-34-37(28(19)33)23-8-9-25(36-29(23)41-2)43-24-5-3-4-20(31)26(24)32/h3-9,14-16H,10-13H2,1-2H3,(H2-,33,34,35,39,40)/p+1
• InChIKey: GENMTKNRXOTNOU-UHFFFAOYSA-O
• XLogP: 4.26
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone?

The IUPAC name of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone (CID 123313535) is [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone.

What is the SMILES notation for [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone?

The canonical SMILES for [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone is COc1nc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)[N+]4(C)CCOCC4)ccc3[nH]2)c1N.

What is the InChIKey of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone?

The InChIKey is GENMTKNRXOTNOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26F2N6O5/c1-38(10-12-42-13-11-38)30(40)17-6-7-21-18(14-17)15-22(35-21)27(39)19-16-34-37(28(19)33)23-8-9-25(36-29(23)41-2)43-24-5-3-4-20(31)26(24)32/h3-9,14-16H,10-13H2,1-2H3,(H2-,33,34,35,39,40)/p+1.

What are the key properties of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone?

[2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone has a molecular weight of 589.58 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-amino-1-[6-(2,3-difluorophenoxy)-2-methoxy-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-(4-methylmorpholin-4-ium-4-yl)methanone is sourced from PubChem (CID 123313535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).