(2S)-2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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

C33H34FN5O5S — CID 71258171

About (2S)-2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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 71258171) has the molecular formula C33H34FN5O5S and a molecular weight of 631.73 g/mol. Its IUPAC name is (2S)-2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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: 71258171
• Molecular Formula: C33H34FN5O5S
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.23
• IUPAC Name: (2S)-2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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)NCCc3nc4ccccc4s3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H34FN5O5S/c1-17-19-9-8-14-43-29(19)21(34)15-20(17)28-27(30(32(41)42)44-33(3,4)5)18(2)36-25-16-23(38-39(25)28)31(40)35-13-12-26-37-22-10-6-7-11-24(22)45-26/h6-7,10-11,15-16,30H,8-9,12-14H2,1-5H3,(H,35,40)(H,41,42)/t30-/m0/s1
• InChIKey: BBZLAXXCRFIKNB-PMERELPUSA-N
• XLogP: 6.00
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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 71258171) is (2S)-2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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)NCCc3nc4ccccc4s3)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-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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 BBZLAXXCRFIKNB-PMERELPUSA-N. The full InChI is InChI=1S/C33H34FN5O5S/c1-17-19-9-8-14-43-29(19)21(34)15-20(17)28-27(30(32(41)42)44-33(3,4)5)18(2)36-25-16-23(38-39(25)28)31(40)35-13-12-26-37-22-10-6-7-11-24(22)45-26/h6-7,10-11,15-16,30H,8-9,12-14H2,1-5H3,(H,35,40)(H,41,42)/t30-/m0/s1.

What are the key properties of (2S)-2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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 631.73 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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 71258171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).