methyl (2S)-2-[2-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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

C39H44F2N4O5 — CID 144908021

About methyl (2S)-2-[2-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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 144908021) has the molecular formula C39H44F2N4O5 and a molecular weight of 686.80 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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: 144908021
• Molecular Formula: C39H44F2N4O5
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.33
• IUPAC Name: methyl (2S)-2-[2-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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)c5c4[C@@H](CC=C)Oc4cc(F)ccc4-5)nn23)CC1
• InChI: InChI=1S/C39H44F2N4O5/c1-9-11-29-34-25(14-15-27(41)33(34)26-13-12-24(40)21-30(26)49-29)28-22-31-42-23(3)32(35(37(46)47-8)50-38(4,5)6)36(45(31)43-28)44-18-16-39(7,17-19-44)48-20-10-2/h9-10,12-15,21-22,29,35H,1-2,11,16-20H2,3-8H3/t29-,35+/m1/s1
• InChIKey: LHVMAOLCGRFIMN-UYHPJTEGSA-N
• XLogP: 8.25
• TPSA: 87.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	8.25
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-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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 144908021) is methyl (2S)-2-[2-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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)c5c4[C@@H](CC=C)Oc4cc(F)ccc4-5)nn23)CC1.

What is the InChIKey of methyl (2S)-2-[2-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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 LHVMAOLCGRFIMN-UYHPJTEGSA-N. The full InChI is InChI=1S/C39H44F2N4O5/c1-9-11-29-34-25(14-15-27(41)33(34)26-13-12-24(40)21-30(26)49-29)28-22-31-42-23(3)32(35(37(46)47-8)50-38(4,5)6)36(45(31)43-28)44-18-16-39(7,17-19-44)48-20-10-2/h9-10,12-15,21-22,29,35H,1-2,11,16-20H2,3-8H3/t29-,35+/m1/s1.

What are the key properties of methyl (2S)-2-[2-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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 686.80 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-[(6R)-3,10-difluoro-6-prop-2-enyl-6H-benzo[c]chromen-7-yl]-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 144908021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).