[(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C32H33ClFN7O5 — CID 163221931

About [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221931) has the molecular formula C32H33ClFN7O5 and a molecular weight of 650.11 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221931
• Molecular Formula: C32H33ClFN7O5
• Molecular Weight: 650.11 g/mol
• Exact Mass: 649.22
• IUPAC Name: [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)O[C@@H](C(=O)Nc4ccc(F)cc4)c4ccccc4Cl)n3)cn2)CC1
• InChI: InChI=1S/C32H33ClFN7O5/c1-32(2,3)46-31(44)40-14-12-22(13-15-40)41-18-19(16-37-41)25-17-36-28(35)26(39-25)30(43)45-27(23-6-4-5-7-24(23)33)29(42)38-21-10-8-20(34)9-11-21/h4-11,16-18,22,27H,12-15H2,1-3H3,(H2,35,36)(H,38,42)/t27-/m1/s1
• InChIKey: YTUCNMGIMLKVST-HHHXNRCGSA-N
• XLogP: 5.82
• TPSA: 154.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221931) is [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

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

The canonical SMILES for [(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)O[C@@H](C(=O)Nc4ccc(F)cc4)c4ccccc4Cl)n3)cn2)CC1.

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

The InChIKey is YTUCNMGIMLKVST-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H33ClFN7O5/c1-32(2,3)46-31(44)40-14-12-22(13-15-40)41-18-19(16-37-41)25-17-36-28(35)26(39-25)30(43)45-27(23-6-4-5-7-24(23)33)29(42)38-21-10-8-20(34)9-11-21/h4-11,16-18,22,27H,12-15H2,1-3H3,(H2,35,36)(H,38,42)/t27-/m1/s1.

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

[(1R)-1-(2-chlorophenyl)-2-(4-fluoroanilino)-2-oxoethyl] 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 650.11 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).