3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride

C32H34ClFN6O5S — CID 159925528

About 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride

3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride (PubChem CID 159925528) has the molecular formula C32H34ClFN6O5S and a molecular weight of 669.18 g/mol. Its IUPAC name is 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride.

Molecular Properties

• Compound Name: 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride
• PubChem CID: 159925528
• Molecular Formula: C32H34ClFN6O5S
• Molecular Weight: 669.18 g/mol
• Exact Mass: 668.20
• IUPAC Name: 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride
• SMILES: Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12.Cc1nsc2ccc(CN)cc12.Cl
• InChI: InChI=1S/C23H23FN4O5.C9H10N2S.ClH/c1-11-12-7-8-16(14(12)6-5-13(11)22(32)33-23(2,3)4)27-20(29)18-9-17(21(30)31)26-19-15(24)10-25-28(18)19;1-6-8-4-7(5-10)2-3-9(8)12-11-6;/h5-6,9-10,16H,7-8H2,1-4H3,(H,27,29)(H,30,31);2-4H,5,10H2,1H3;1H/t16-;;/m0../s1
• InChIKey: PLJXLGCBWBFKNF-SQKCAUCHSA-N
• XLogP: 5.73
• TPSA: 161.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.18
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride?

The IUPAC name of 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride (CID 159925528) is 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride.

What is the SMILES notation for 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride?

The canonical SMILES for 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12.Cc1nsc2ccc(CN)cc12.Cl.

What is the InChIKey of 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride?

The InChIKey is PLJXLGCBWBFKNF-SQKCAUCHSA-N. The full InChI is InChI=1S/C23H23FN4O5.C9H10N2S.ClH/c1-11-12-7-8-16(14(12)6-5-13(11)22(32)33-23(2,3)4)27-20(29)18-9-17(21(30)31)26-19-15(24)10-25-28(18)19;1-6-8-4-7(5-10)2-3-9(8)12-11-6;/h5-6,9-10,16H,7-8H2,1-4H3,(H,27,29)(H,30,31);2-4H,5,10H2,1H3;1H/t16-;;/m0../s1.

What are the key properties of 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride?

3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride has a molecular weight of 669.18 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride is sourced from PubChem (CID 159925528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).