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

C31H39FN4O6 — CID 71258276

IUPAC(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCCC3(O)CCCC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H39FN4O6/c1-17-19-9-8-14-41-26(19)21(32)15-20(17)25-24(27(29(38)39)42-30(3,4)5)18(2)34-23-16-22(35-36(23)25)28(37)33-13-12-31(40)10-6-7-11-31/h15-16,27,40H,6-14H2,1-5H3,(H,33,37)(H,38,39)/t27-/m0/s1
InChIKeyCCVYFNPZHCSWRU-MHZLTWQESA-N
MW582.67 g/mol
LogP4.84
Rot. Bonds8

About (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-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-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71258276) has the molecular formula C31H39FN4O6 and a molecular weight of 582.67 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-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-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71258276
Molecular FormulaC31H39FN4O6
Molecular Weight582.67 g/mol
Exact Mass582.29
IUPAC Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCCC3(O)CCCC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H39FN4O6/c1-17-19-9-8-14-41-26(19)21(32)15-20(17)25-24(27(29(38)39)42-30(3,4)5)18(2)34-23-16-22(35-36(23)25)28(37)33-13-12-31(40)10-6-7-11-31/h15-16,27,40H,6-14H2,1-5H3,(H,33,37)(H,38,39)/t27-/m0/s1
InChIKeyCCVYFNPZHCSWRU-MHZLTWQESA-N
XLogP4.84
TPSA135.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-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-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-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-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71258276) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-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-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-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-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(C(=O)NCCC3(O)CCCC3)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-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CCVYFNPZHCSWRU-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39FN4O6/c1-17-19-9-8-14-41-26(19)21(32)15-20(17)25-24(27(29(38)39)42-30(3,4)5)18(2)34-23-16-22(35-36(23)25)28(37)33-13-12-31(40)10-6-7-11-31/h15-16,27,40H,6-14H2,1-5H3,(H,33,37)(H,38,39)/t27-/m0/s1.
What are the key properties of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-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-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-5-methylpyrazolo[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 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71258276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).