methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C40H48F2N4O5 — CID 118334392

About methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118334392) has the molecular formula C40H48F2N4O5 and a molecular weight of 702.84 g/mol. Its IUPAC name is methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118334392
• Molecular Formula: C40H48F2N4O5
• Molecular Weight: 702.84 g/mol
• Exact Mass: 702.36
• IUPAC Name: methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4ccc(F)c(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)nn23)CC1
• InChI: InChI=1S/C40H48F2N4O5/c1-10-12-25(3)50-33-23-28(41)14-15-29(33)30-22-27(13-16-31(30)42)32-24-34-43-26(4)35(36(38(47)48-9)51-39(5,6)7)37(46(34)44-32)45-19-17-40(8,18-20-45)49-21-11-2/h10-11,13-16,22-25,36H,1-2,12,17-21H2,3-9H3/t25-,36-/m0/s1
• InChIKey: HVKAHXXMPVITPI-CZTRJMPPSA-N
• XLogP: 8.58
• TPSA: 87.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.84
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118334392) is methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4ccc(F)c(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)nn23)CC1.

What is the InChIKey of methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is HVKAHXXMPVITPI-CZTRJMPPSA-N. The full InChI is InChI=1S/C40H48F2N4O5/c1-10-12-25(3)50-33-23-28(41)14-15-29(33)30-22-27(13-16-31(30)42)32-24-34-43-26(4)35(36(38(47)48-9)51-39(5,6)7)37(46(34)44-32)45-19-17-40(8,18-20-45)49-21-11-2/h10-11,13-16,22-25,36H,1-2,12,17-21H2,3-9H3/t25-,36-/m0/s1.

What are the key properties of methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 702.84 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-[4-fluoro-3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118334392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).