(2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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

C32H41FN4O5 — CID 71258306

About (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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

(2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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 (PubChem CID 71258306) has the molecular formula C32H41FN4O5 and a molecular weight of 580.70 g/mol. Its IUPAC name is (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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.

Molecular Properties

• Compound Name: (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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
• PubChem CID: 71258306
• Molecular Formula: C32H41FN4O5
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.31
• IUPAC Name: (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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
• SMILES: Cc1nc2cc(C(=O)NCCC3CCCCC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H41FN4O5/c1-18-21-12-9-15-41-28(21)23(33)16-22(18)27-26(29(31(39)40)42-32(3,4)5)19(2)35-25-17-24(36-37(25)27)30(38)34-14-13-20-10-7-6-8-11-20/h16-17,20,29H,6-15H2,1-5H3,(H,34,38)(H,39,40)/t29-/m0/s1
• InChIKey: ZIBUQLZNFWOTLA-LJAQVGFWSA-N
• XLogP: 6.12
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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?

The IUPAC name of (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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 71258306) is (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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.

What is the SMILES notation for (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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?

The canonical SMILES for (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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 is Cc1nc2cc(C(=O)NCCC3CCCCC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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?

The InChIKey is ZIBUQLZNFWOTLA-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H41FN4O5/c1-18-21-12-9-15-41-28(21)23(33)16-22(18)27-26(29(31(39)40)42-32(3,4)5)19(2)35-25-17-24(36-37(25)27)30(38)34-14-13-20-10-7-6-8-11-20/h16-17,20,29H,6-15H2,1-5H3,(H,34,38)(H,39,40)/t29-/m0/s1.

What are the key properties of (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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?

(2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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 has a molecular weight of 580.70 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(2-cyclohexylethylcarbamoyl)-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 is sourced from PubChem (CID 71258306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).