[4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid

C30H33F3N7O7P — CID 86697684

About [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid

[4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid (PubChem CID 86697684) has the molecular formula C30H33F3N7O7P and a molecular weight of 691.60 g/mol. Its IUPAC name is [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid
• PubChem CID: 86697684
• Molecular Formula: C30H33F3N7O7P
• Molecular Weight: 691.60 g/mol
• Exact Mass: 691.21
• IUPAC Name: [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(C[C@H](O)CO)c4)c4c3C(=O)N(C)C4)n2)c(OC)c1
• InChI: InChI=1S/C30H33F3N7O7P/c1-4-47-48(44,45)16-17-5-7-23(25(9-17)46-3)37-29-34-11-22(30(31,32)33)27(38-29)36-24-8-6-20(21-14-39(2)28(43)26(21)24)18-10-35-40(12-18)13-19(42)15-41/h5-12,19,41-42H,4,13-16H2,1-3H3,(H,44,45)(H2,34,36,37,38)/t19-/m0/s1
• InChIKey: NMNMSAAWXSXWBG-IBGZPJMESA-N
• XLogP: 4.52
• TPSA: 184.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.60
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid?

The IUPAC name of [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid (CID 86697684) is [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid.

What is the SMILES notation for [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid?

The canonical SMILES for [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid is CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(C[C@H](O)CO)c4)c4c3C(=O)N(C)C4)n2)c(OC)c1.

What is the InChIKey of [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid?

The InChIKey is NMNMSAAWXSXWBG-IBGZPJMESA-N. The full InChI is InChI=1S/C30H33F3N7O7P/c1-4-47-48(44,45)16-17-5-7-23(25(9-17)46-3)37-29-34-11-22(30(31,32)33)27(38-29)36-24-8-6-20(21-14-39(2)28(43)26(21)24)18-10-35-40(12-18)13-19(42)15-41/h5-12,19,41-42H,4,13-16H2,1-3H3,(H,44,45)(H2,34,36,37,38)/t19-/m0/s1.

What are the key properties of [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid?

[4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid has a molecular weight of 691.60 g/mol, XLogP of 4.52, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[7-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid is sourced from PubChem (CID 86697684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).