[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride

C42H53ClFN9O3 — CID 163284480

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride (PubChem CID 163284480) has the molecular formula C42H53ClFN9O3 and a molecular weight of 786.40 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]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-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride
• PubChem CID: 163284480
• Molecular Formula: C42H53ClFN9O3
• Molecular Weight: 786.40 g/mol
• Exact Mass: 785.39
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride
• SMILES: Cl.Nc1ncc(-c2cnn(C3CCN(CCC4CCN(C5CC6(CCNCC6)C5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C42H52FN9O3.ClH/c43-32-6-8-33(9-7-32)48-40(53)38(30-4-2-1-3-5-30)55-41(54)37-39(44)46-27-36(49-37)31-26-47-52(28-31)34-13-20-50(21-14-34)19-10-29-11-22-51(23-12-29)35-24-42(25-35)15-17-45-18-16-42;/h1-9,26-29,34-35,38,45H,10-25H2,(H2,44,46)(H,48,53);1H/t38-;/m1./s1
• InChIKey: XENKVTQCFYREKC-XVYLPRMCSA-N
• XLogP: 6.29
• TPSA: 143.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.40
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]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-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride (CID 163284480) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]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-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]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-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride is Cl.Nc1ncc(-c2cnn(C3CCN(CCC4CCN(C5CC6(CCNCC6)C5)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-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride?

The InChIKey is XENKVTQCFYREKC-XVYLPRMCSA-N. The full InChI is InChI=1S/C42H52FN9O3.ClH/c43-32-6-8-33(9-7-32)48-40(53)38(30-4-2-1-3-5-30)55-41(54)37-39(44)46-27-36(49-37)31-26-47-52(28-31)34-13-20-50(21-14-34)19-10-29-11-22-51(23-12-29)35-24-42(25-35)15-17-45-18-16-42;/h1-9,26-29,34-35,38,45H,10-25H2,(H2,44,46)(H,48,53);1H/t38-;/m1./s1.

What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride?

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride has a molecular weight of 786.40 g/mol, XLogP of 6.29, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-[2-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 163284480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).