2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H39FN4O6 — CID 78058249

IUPAC2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCCC3CCOCC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H39FN4O6/c1-17-20-7-6-12-41-27(20)22(32)15-21(17)26-25(28(30(38)39)42-31(3,4)5)18(2)34-24-16-23(35-36(24)26)29(37)33-11-8-19-9-13-40-14-10-19/h15-16,19,28H,6-14H2,1-5H3,(H,33,37)(H,38,39)
InChIKeyOGVVQWKMJVRMJZ-UHFFFAOYSA-N
MW582.67 g/mol
LogP4.96
Rot. Bonds8

About 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78058249) has the molecular formula C31H39FN4O6 and a molecular weight of 582.67 g/mol. Its IUPAC name is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78058249
Molecular FormulaC31H39FN4O6
Molecular Weight582.67 g/mol
Exact Mass582.29
IUPAC Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCCC3CCOCC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H39FN4O6/c1-17-20-7-6-12-41-27(20)22(32)15-21(17)26-25(28(30(38)39)42-31(3,4)5)18(2)34-24-16-23(35-36(24)26)29(37)33-11-8-19-9-13-40-14-10-19/h15-16,19,28H,6-14H2,1-5H3,(H,33,37)(H,38,39)
InChIKeyOGVVQWKMJVRMJZ-UHFFFAOYSA-N
XLogP4.96
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[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 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78058249) is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(C(=O)NCCC3CCOCC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OGVVQWKMJVRMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O6/c1-17-20-7-6-12-41-27(20)22(32)15-21(17)26-25(28(30(38)39)42-31(3,4)5)18(2)34-24-16-23(35-36(24)26)29(37)33-11-8-19-9-13-40-14-10-19/h15-16,19,28H,6-14H2,1-5H3,(H,33,37)(H,38,39).
What are the key properties of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 582.67 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78058249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).