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

C35H42ClFN8O3 — CID 163284494

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[4-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride (PubChem CID 163284494) has the molecular formula C35H42ClFN8O3 and a molecular weight of 677.23 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[4-(aminomethyl)cyclohexyl]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-[[4-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride
• PubChem CID: 163284494
• Molecular Formula: C35H42ClFN8O3
• Molecular Weight: 677.23 g/mol
• Exact Mass: 676.31
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[4-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride
• SMILES: Cl.NCC1CCC(CN2CCC(n3cc(-c4cnc(N)c(C(=O)O[C@@H](C(=O)Nc5ccc(F)cc5)c5ccccc5)n4)cn3)CC2)CC1
• InChI: InChI=1S/C35H41FN8O3.ClH/c36-27-10-12-28(13-11-27)41-34(45)32(25-4-2-1-3-5-25)47-35(46)31-33(38)39-20-30(42-31)26-19-40-44(22-26)29-14-16-43(17-15-29)21-24-8-6-23(18-37)7-9-24;/h1-5,10-13,19-20,22-24,29,32H,6-9,14-18,21,37H2,(H2,38,39)(H,41,45);1H/t23?,24?,32-;/m1./s1
• InChIKey: JWZCAEFUUFIIOO-ZVCMMAHASA-N
• XLogP: 5.42
• TPSA: 154.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.23
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[4-(aminomethyl)cyclohexyl]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-[[4-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride (CID 163284494) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[4-(aminomethyl)cyclohexyl]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-[[4-(aminomethyl)cyclohexyl]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-[[4-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride is Cl.NCC1CCC(CN2CCC(n3cc(-c4cnc(N)c(C(=O)O[C@@H](C(=O)Nc5ccc(F)cc5)c5ccccc5)n4)cn3)CC2)CC1.

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

The InChIKey is JWZCAEFUUFIIOO-ZVCMMAHASA-N. The full InChI is InChI=1S/C35H41FN8O3.ClH/c36-27-10-12-28(13-11-27)41-34(45)32(25-4-2-1-3-5-25)47-35(46)31-33(38)39-20-30(42-31)26-19-40-44(22-26)29-14-16-43(17-15-29)21-24-8-6-23(18-37)7-9-24;/h1-5,10-13,19-20,22-24,29,32H,6-9,14-18,21,37H2,(H2,38,39)(H,41,45);1H/t23?,24?,32-;/m1./s1.

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[4-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride has a molecular weight of 677.23 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-[[4-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 163284494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).