(2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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

C32H32FN5O5S — CID 71259171

IUPAC(2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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
SMILESCc1nc2cc(C(=O)NCc3nc4ccccc4s3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H32FN5O5S/c1-16-18-9-8-12-42-28(18)20(33)13-19(16)27-26(29(31(40)41)43-32(3,4)5)17(2)35-24-14-22(37-38(24)27)30(39)34-15-25-36-21-10-6-7-11-23(21)44-25/h6-7,10-11,13-14,29H,8-9,12,15H2,1-5H3,(H,34,39)(H,40,41)/t29-/m0/s1
InChIKeyJPFVPFQXXGXQCX-LJAQVGFWSA-N
MW617.70 g/mol
LogP5.96
Rot. Bonds7

About (2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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 71259171) has the molecular formula C32H32FN5O5S and a molecular weight of 617.70 g/mol. Its IUPAC name is (2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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 CID71259171
Molecular FormulaC32H32FN5O5S
Molecular Weight617.70 g/mol
Exact Mass617.21
IUPAC Name(2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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
SMILESCc1nc2cc(C(=O)NCc3nc4ccccc4s3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H32FN5O5S/c1-16-18-9-8-12-42-28(18)20(33)13-19(16)27-26(29(31(40)41)43-32(3,4)5)17(2)35-24-14-22(37-38(24)27)30(39)34-15-25-36-21-10-6-7-11-23(21)44-25/h6-7,10-11,13-14,29H,8-9,12,15H2,1-5H3,(H,34,39)(H,40,41)/t29-/m0/s1
InChIKeyJPFVPFQXXGXQCX-LJAQVGFWSA-N
XLogP5.96
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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 71259171) is (2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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)NCc3nc4ccccc4s3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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 JPFVPFQXXGXQCX-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32FN5O5S/c1-16-18-9-8-12-42-28(18)20(33)13-19(16)27-26(29(31(40)41)43-32(3,4)5)17(2)35-24-14-22(37-38(24)27)30(39)34-15-25-36-21-10-6-7-11-23(21)44-25/h6-7,10-11,13-14,29H,8-9,12,15H2,1-5H3,(H,34,39)(H,40,41)/t29-/m0/s1.
What are the key properties of (2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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 617.70 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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 71259171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).