(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H33F2N3O4 — CID 66695902

IUPAC(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3cccc(-c4ccccc4F)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H33F2N3O4/c1-19-23-13-9-15-43-32(23)27(37)17-25(19)31-30(33(34(41)42)44-35(3,4)5)20(2)38-29-18-28(39-40(29)31)22-11-8-10-21(16-22)24-12-6-7-14-26(24)36/h6-8,10-12,14,16-18,33H,9,13,15H2,1-5H3,(H,41,42)/t33-/m0/s1
InChIKeyOTAHGPWHGLVRQE-XIFFEERXSA-N
MW597.66 g/mol
LogP7.89
Rot. Bonds6

About (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66695902) has the molecular formula C35H33F2N3O4 and a molecular weight of 597.66 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66695902
Molecular FormulaC35H33F2N3O4
Molecular Weight597.66 g/mol
Exact Mass597.24
IUPAC Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3cccc(-c4ccccc4F)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H33F2N3O4/c1-19-23-13-9-15-43-32(23)27(37)17-25(19)31-30(33(34(41)42)44-35(3,4)5)20(2)38-29-18-28(39-40(29)31)22-11-8-10-21(16-22)24-12-6-7-14-26(24)36/h6-8,10-12,14,16-18,33H,9,13,15H2,1-5H3,(H,41,42)/t33-/m0/s1
InChIKeyOTAHGPWHGLVRQE-XIFFEERXSA-N
XLogP7.89
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66695902) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3cccc(-c4ccccc4F)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OTAHGPWHGLVRQE-XIFFEERXSA-N. The full InChI is InChI=1S/C35H33F2N3O4/c1-19-23-13-9-15-43-32(23)27(37)17-25(19)31-30(33(34(41)42)44-35(3,4)5)20(2)38-29-18-28(39-40(29)31)22-11-8-10-21(16-22)24-12-6-7-14-26(24)36/h6-8,10-12,14,16-18,33H,9,13,15H2,1-5H3,(H,41,42)/t33-/m0/s1.
What are the key properties of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 597.66 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66695902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).