[(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride

C27H26Cl2FN7O3 — CID 163284493

About [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride

[(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride (PubChem CID 163284493) has the molecular formula C27H26Cl2FN7O3 and a molecular weight of 586.46 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride
• PubChem CID: 163284493
• Molecular Formula: C27H26Cl2FN7O3
• Molecular Weight: 586.46 g/mol
• Exact Mass: 585.15
• IUPAC Name: [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride
• SMILES: Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1Cl
• InChI: InChI=1S/C27H25ClFN7O3.ClH/c28-21-4-2-1-3-20(21)24(26(37)34-18-7-5-17(29)6-8-18)39-27(38)23-25(30)32-14-22(35-23)16-13-33-36(15-16)19-9-11-31-12-10-19;/h1-8,13-15,19,24,31H,9-12H2,(H2,30,32)(H,34,37);1H/t24-;/m1./s1
• InChIKey: ZIGZGFDCMQSZKM-GJFSDDNBSA-N
• XLogP: 4.60
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.46
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride?

The IUPAC name of [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride (CID 163284493) is [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride.

What is the SMILES notation for [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride?

The canonical SMILES for [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride is Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1Cl.

What is the InChIKey of [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride?

The InChIKey is ZIGZGFDCMQSZKM-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H25ClFN7O3.ClH/c28-21-4-2-1-3-20(21)24(26(37)34-18-7-5-17(29)6-8-18)39-27(38)23-25(30)32-14-22(35-23)16-13-33-36(15-16)19-9-11-31-12-10-19;/h1-8,13-15,19,24,31H,9-12H2,(H2,30,32)(H,34,37);1H/t24-;/m1./s1.

What are the key properties of [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride?

[(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride has a molecular weight of 586.46 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 163284493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).