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

C34H40Cl2FN9O3 — CID 163284482

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

[(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride (PubChem CID 163284482) has the molecular formula C34H40Cl2FN9O3 and a molecular weight of 712.66 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride
• PubChem CID: 163284482
• Molecular Formula: C34H40Cl2FN9O3
• Molecular Weight: 712.66 g/mol
• Exact Mass: 711.26
• IUPAC Name: [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride
• SMILES: Cl.Nc1ncc(-c2cnn(C3CCN(CCCN4CCNCC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1Cl
• InChI: InChI=1S/C34H39ClFN9O3.ClH/c35-28-5-2-1-4-27(28)31(33(46)41-25-8-6-24(36)7-9-25)48-34(47)30-32(37)39-21-29(42-30)23-20-40-45(22-23)26-10-16-43(17-11-26)14-3-15-44-18-12-38-13-19-44;/h1-2,4-9,20-22,26,31,38H,3,10-19H2,(H2,37,39)(H,41,46);1H/t31-;/m1./s1
• InChIKey: SCWCZHDGEKTIPI-JSSVAETHSA-N
• XLogP: 4.61
• TPSA: 143.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride (CID 163284482) is [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-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-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride?

The canonical SMILES for [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride is Cl.Nc1ncc(-c2cnn(C3CCN(CCCN4CCNCC4)CC3)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-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride?

The InChIKey is SCWCZHDGEKTIPI-JSSVAETHSA-N. The full InChI is InChI=1S/C34H39ClFN9O3.ClH/c35-28-5-2-1-4-27(28)31(33(46)41-25-8-6-24(36)7-9-25)48-34(47)30-32(37)39-21-29(42-30)23-20-40-45(22-23)26-10-16-43(17-11-26)14-3-15-44-18-12-38-13-19-44;/h1-2,4-9,20-22,26,31,38H,3,10-19H2,(H2,37,39)(H,41,46);1H/t31-;/m1./s1.

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

[(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride has a molecular weight of 712.66 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 163284482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).