tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate

C49H54F2N8O6 — CID 157165037

About tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate

tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 157165037) has the molecular formula C49H54F2N8O6 and a molecular weight of 889.02 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate
• PubChem CID: 157165037
• Molecular Formula: C49H54F2N8O6
• Molecular Weight: 889.02 g/mol
• Exact Mass: 888.41
• IUPAC Name: tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1C.COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCNCC2)n1C
• InChI: InChI=1S/C27H31FN4O4.C22H23FN4O2/c1-27(2,3)36-26(34)32-16-14-31(15-17-32)24-22(19-10-12-29-13-11-19)21(18-6-8-20(28)9-7-18)23(30(24)4)25(33)35-5;1-26-20(22(28)29-2)18(15-3-5-17(23)6-4-15)19(16-7-9-24-10-8-16)21(26)27-13-11-25-12-14-27/h6-13H,14-17H2,1-5H3;3-10,25H,11-14H2,1-2H3
• InChIKey: AMUQIQDTLMZTQK-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 136.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.02
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate?

The IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate (CID 157165037) is tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1C.COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCNCC2)n1C.

What is the InChIKey of tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate?

The InChIKey is AMUQIQDTLMZTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4.C22H23FN4O2/c1-27(2,3)36-26(34)32-16-14-31(15-17-32)24-22(19-10-12-29-13-11-19)21(18-6-8-20(28)9-7-18)23(30(24)4)25(33)35-5;1-26-20(22(28)29-2)18(15-3-5-17(23)6-4-15)19(16-7-9-24-10-8-16)21(26)27-13-11-25-12-14-27/h6-13H,14-17H2,1-5H3;3-10,25H,11-14H2,1-2H3.

What are the key properties of tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate?

tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 889.02 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazine-1-carboxylate;methyl 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 157165037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).