methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C36H35ClFN3O4 — CID 66695907

IUPACmethyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(-c3cccc(Cl)c3)c(-c3ccccc3)nn2c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C36H35ClFN3O4/c1-20-25-16-11-17-44-32(25)27(38)19-26(20)31-28(33(35(42)43-6)45-36(3,4)5)21(2)39-34-29(23-14-10-15-24(37)18-23)30(40-41(31)34)22-12-8-7-9-13-22/h7-10,12-15,18-19,33H,11,16-17H2,1-6H3/t33-/m0/s1
InChIKeyVYGFRYBKNWZWTO-XIFFEERXSA-N
MW628.14 g/mol
LogP8.49
Rot. Bonds6

About methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 66695907) has the molecular formula C36H35ClFN3O4 and a molecular weight of 628.14 g/mol. Its IUPAC name is methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID66695907
Molecular FormulaC36H35ClFN3O4
Molecular Weight628.14 g/mol
Exact Mass627.23
IUPAC Namemethyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(-c3cccc(Cl)c3)c(-c3ccccc3)nn2c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C36H35ClFN3O4/c1-20-25-16-11-17-44-32(25)27(38)19-26(20)31-28(33(35(42)43-6)45-36(3,4)5)21(2)39-34-29(23-14-10-15-24(37)18-23)30(40-41(31)34)22-12-8-7-9-13-22/h7-10,12-15,18-19,33H,11,16-17H2,1-6H3/t33-/m0/s1
InChIKeyVYGFRYBKNWZWTO-XIFFEERXSA-N
XLogP8.49
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.14
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 66695907) is methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(-c3cccc(Cl)c3)c(-c3ccccc3)nn2c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is VYGFRYBKNWZWTO-XIFFEERXSA-N. The full InChI is InChI=1S/C36H35ClFN3O4/c1-20-25-16-11-17-44-32(25)27(38)19-26(20)31-28(33(35(42)43-6)45-36(3,4)5)21(2)39-34-29(23-14-10-15-24(37)18-23)30(40-41(31)34)22-12-8-7-9-13-22/h7-10,12-15,18-19,33H,11,16-17H2,1-6H3/t33-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 628.14 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(3-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 66695907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).