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

C38H39F2N3O4 — CID 77449358

IUPACethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)nc2c(C)c(-c3cccc(-c4ccccc4F)c3)nn2c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C38H39F2N3O4/c1-8-45-37(44)35(47-38(5,6)7)31-23(4)41-36-22(3)32(25-14-11-13-24(19-25)27-15-9-10-17-29(27)39)42-43(36)33(31)28-20-30(40)34-26(21(28)2)16-12-18-46-34/h9-11,13-15,17,19-20,35H,8,12,16,18H2,1-7H3
InChIKeyKCUFFJCLHUFARZ-UHFFFAOYSA-N
MW639.74 g/mol
LogP8.68
Rot. Bonds7

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

ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 77449358) has the molecular formula C38H39F2N3O4 and a molecular weight of 639.74 g/mol. Its IUPAC name is ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID77449358
Molecular FormulaC38H39F2N3O4
Molecular Weight639.74 g/mol
Exact Mass639.29
IUPAC Nameethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)nc2c(C)c(-c3cccc(-c4ccccc4F)c3)nn2c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C38H39F2N3O4/c1-8-45-37(44)35(47-38(5,6)7)31-23(4)41-36-22(3)32(25-14-11-13-24(19-25)27-15-9-10-17-29(27)39)42-43(36)33(31)28-20-30(40)34-26(21(28)2)16-12-18-46-34/h9-11,13-15,17,19-20,35H,8,12,16,18H2,1-7H3
InChIKeyKCUFFJCLHUFARZ-UHFFFAOYSA-N
XLogP8.68
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70655593
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
(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]acetic acid
CID 66693053
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-methoxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77449344
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66693644
ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 71267848
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66695797
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56932480
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-quinolin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77179814
(2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86575389
2-[2-(4-chlorophenyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66695890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 77449358) is ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)nc2c(C)c(-c3cccc(-c4ccccc4F)c3)nn2c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is KCUFFJCLHUFARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F2N3O4/c1-8-45-37(44)35(47-38(5,6)7)31-23(4)41-36-22(3)32(25-14-11-13-24(19-25)27-15-9-10-17-29(27)39)42-43(36)33(31)28-20-30(40)34-26(21(28)2)16-12-18-46-34/h9-11,13-15,17,19-20,35H,8,12,16,18H2,1-7H3.
What are the key properties of ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 639.74 g/mol, XLogP of 8.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 77449358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).