[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride

C40H51ClFN9O4 — CID 163284497

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride (PubChem CID 163284497) has the molecular formula C40H51ClFN9O4 and a molecular weight of 776.36 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride
• PubChem CID: 163284497
• Molecular Formula: C40H51ClFN9O4
• Molecular Weight: 776.36 g/mol
• Exact Mass: 775.37
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride
• SMILES: Cl.Nc1ncc(-c2cnn(C3CCN(CC4CCN(CCOC5CCNCC5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C40H50FN9O4.ClH/c41-31-6-8-32(9-7-31)46-39(51)37(29-4-2-1-3-5-29)54-40(52)36-38(42)44-25-35(47-36)30-24-45-50(27-30)33-14-20-49(21-15-33)26-28-12-18-48(19-13-28)22-23-53-34-10-16-43-17-11-34;/h1-9,24-25,27-28,33-34,37,43H,10-23,26H2,(H2,42,44)(H,46,51);1H/t37-;/m1./s1
• InChIKey: UJMQVDVJTWKUEJ-GKEJWYBXSA-N
• XLogP: 5.14
• TPSA: 152.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.36
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride?

The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride (CID 163284497) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride.

What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride?

The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride is Cl.Nc1ncc(-c2cnn(C3CCN(CC4CCN(CCOC5CCNCC5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.

What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride?

The InChIKey is UJMQVDVJTWKUEJ-GKEJWYBXSA-N. The full InChI is InChI=1S/C40H50FN9O4.ClH/c41-31-6-8-32(9-7-31)46-39(51)37(29-4-2-1-3-5-29)54-40(52)36-38(42)44-25-35(47-36)30-24-45-50(27-30)33-14-20-49(21-15-33)26-28-12-18-48(19-13-28)22-23-53-34-10-16-43-17-11-34;/h1-9,24-25,27-28,33-34,37,43H,10-23,26H2,(H2,42,44)(H,46,51);1H/t37-;/m1./s1.

What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride?

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride has a molecular weight of 776.36 g/mol, XLogP of 5.14, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(2-piperidin-4-yloxyethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 163284497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).