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

C32H36FN3O4 — CID 66695904

IUPACethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(C)c(-c3ccccc3)nn2c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C32H36FN3O4/c1-8-38-31(37)29(40-32(5,6)7)25-20(4)34-30-19(3)26(21-13-10-9-11-14-21)35-36(30)27(25)23-17-24(33)28-22(18(23)2)15-12-16-39-28/h9-11,13-14,17,29H,8,12,15-16H2,1-7H3/t29-/m0/s1
InChIKeySYPXDMOXYSEZHX-LJAQVGFWSA-N
MW545.66 g/mol
LogP6.87
Rot. Bonds6

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

ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 66695904) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID66695904
Molecular FormulaC32H36FN3O4
Molecular Weight545.66 g/mol
Exact Mass545.27
IUPAC Nameethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(C)c(-c3ccccc3)nn2c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C32H36FN3O4/c1-8-38-31(37)29(40-32(5,6)7)25-20(4)34-30-19(3)26(21-13-10-9-11-14-21)35-36(30)27(25)23-17-24(33)28-22(18(23)2)15-12-16-39-28/h9-11,13-14,17,29H,8,12,15-16H2,1-7H3/t29-/m0/s1
InChIKeySYPXDMOXYSEZHX-LJAQVGFWSA-N
XLogP6.87
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-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 ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 66695904) is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(C)c(-c3ccccc3)nn2c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is SYPXDMOXYSEZHX-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36FN3O4/c1-8-38-31(37)29(40-32(5,6)7)25-20(4)34-30-19(3)26(21-13-10-9-11-14-21)35-36(30)27(25)23-17-24(33)28-22(18(23)2)15-12-16-39-28/h9-11,13-14,17,29H,8,12,15-16H2,1-7H3/t29-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 545.66 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,5-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 66695904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).