(2S)-2-[2-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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

C32H34F2N4O6 — CID 71258201

About (2S)-2-[2-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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 71258201) has the molecular formula C32H34F2N4O6 and a molecular weight of 608.64 g/mol. Its IUPAC name is (2S)-2-[2-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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: 71258201
• Molecular Formula: C32H34F2N4O6
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.24
• IUPAC Name: (2S)-2-[2-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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: COc1cc(F)ccc1CNC(=O)c1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3cc(F)c4c(c3C)CCCO4)n2n1
• InChI: InChI=1S/C32H34F2N4O6/c1-16-20-8-7-11-43-28(20)22(34)13-21(16)27-26(29(31(40)41)44-32(3,4)5)17(2)36-25-14-23(37-38(25)27)30(39)35-15-18-9-10-19(33)12-24(18)42-6/h9-10,12-14,29H,7-8,11,15H2,1-6H3,(H,35,39)(H,40,41)/t29-/m0/s1
• InChIKey: WPBBUSFHSBQTHM-LJAQVGFWSA-N
• XLogP: 5.50
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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 71258201) is (2S)-2-[2-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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 COc1cc(F)ccc1CNC(=O)c1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3cc(F)c4c(c3C)CCCO4)n2n1.

What is the InChIKey of (2S)-2-[2-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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 WPBBUSFHSBQTHM-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34F2N4O6/c1-16-20-8-7-11-43-28(20)22(34)13-21(16)27-26(29(31(40)41)44-32(3,4)5)17(2)36-25-14-23(37-38(25)27)30(39)35-15-18-9-10-19(33)12-24(18)42-6/h9-10,12-14,29H,7-8,11,15H2,1-6H3,(H,35,39)(H,40,41)/t29-/m0/s1.

What are the key properties of (2S)-2-[2-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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 608.64 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(4-fluoro-2-methoxyphenyl)methylcarbamoyl]-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 71258201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).