ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate

C42H57FN8O6 — CID 138556912

About ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 138556912) has the molecular formula C42H57FN8O6 and a molecular weight of 788.97 g/mol. Its IUPAC name is ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate
• PubChem CID: 138556912
• Molecular Formula: C42H57FN8O6
• Molecular Weight: 788.97 g/mol
• Exact Mass: 788.44
• IUPAC Name: ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N2CCN(C[C@H]3CN(C(=O)OC(C)(C)C)[C@H](C)CN3CC(=O)N3CC(C)(C)c4c3cc(Cc3ccc(F)cc3)c(=O)n4C)C(C)C2)nc1
• InChI: InChI=1S/C42H57FN8O6/c1-10-56-38(54)31-19-44-39(45-20-31)48-16-15-47(27(2)21-48)23-33-24-50(40(55)57-41(4,5)6)28(3)22-49(33)25-35(52)51-26-42(7,8)36-34(51)18-30(37(53)46(36)9)17-29-11-13-32(43)14-12-29/h11-14,18-20,27-28,33H,10,15-17,21-26H2,1-9H3/t27?,28-,33+/m1/s1
• InChIKey: HMZUYHXTGCKVQA-COWOWKNPSA-N
• XLogP: 4.23
• TPSA: 133.65 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.97
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate (CID 138556912) is ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(C[C@H]3CN(C(=O)OC(C)(C)C)[C@H](C)CN3CC(=O)N3CC(C)(C)c4c3cc(Cc3ccc(F)cc3)c(=O)n4C)C(C)C2)nc1.

What is the InChIKey of ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate?

The InChIKey is HMZUYHXTGCKVQA-COWOWKNPSA-N. The full InChI is InChI=1S/C42H57FN8O6/c1-10-56-38(54)31-19-44-39(45-20-31)48-16-15-47(27(2)21-48)23-33-24-50(40(55)57-41(4,5)6)28(3)22-49(33)25-35(52)51-26-42(7,8)36-34(51)18-30(37(53)46(36)9)17-29-11-13-32(43)14-12-29/h11-14,18-20,27-28,33H,10,15-17,21-26H2,1-9H3/t27?,28-,33+/m1/s1.

What are the key properties of ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate?

ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 788.97 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 138556912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).