[5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone

C28H28FN5O3P2S — CID 146577790

About [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone

[5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone (PubChem CID 146577790) has the molecular formula C28H28FN5O3P2S and a molecular weight of 595.58 g/mol. Its IUPAC name is [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone
• PubChem CID: 146577790
• Molecular Formula: C28H28FN5O3P2S
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.14
• IUPAC Name: [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone
• SMILES: Cc1cc(Oc2ccccc2P)ccc1-n1ncc(C(=O)c2cc3cc(O)c(NSCCC(F)P)cc3[nH]2)c1N
• InChI: InChI=1S/C28H28FN5O3P2S/c1-15-10-17(37-24-4-2-3-5-25(24)38)6-7-22(15)34-28(30)18(14-31-34)27(36)21-11-16-12-23(35)20(13-19(16)32-21)33-40-9-8-26(29)39/h2-7,10-14,26,32-33,35H,8-9,30,38-39H2,1H3
• InChIKey: NINWFIYTMUWINX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 118.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone?

The IUPAC name of [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone (CID 146577790) is [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone?

The canonical SMILES for [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone is Cc1cc(Oc2ccccc2P)ccc1-n1ncc(C(=O)c2cc3cc(O)c(NSCCC(F)P)cc3[nH]2)c1N.

What is the InChIKey of [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone?

The InChIKey is NINWFIYTMUWINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3P2S/c1-15-10-17(37-24-4-2-3-5-25(24)38)6-7-22(15)34-28(30)18(14-31-34)27(36)21-11-16-12-23(35)20(13-19(16)32-21)33-40-9-8-26(29)39/h2-7,10-14,26,32-33,35H,8-9,30,38-39H2,1H3.

What are the key properties of [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone?

[5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone has a molecular weight of 595.58 g/mol, XLogP of 6.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 146577790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).