diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate

C42H38Br2N6O8 — CID 139219448

About diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate

diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate (PubChem CID 139219448) has the molecular formula C42H38Br2N6O8 and a molecular weight of 914.61 g/mol. Its IUPAC name is diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 139219448
• Molecular Formula: C42H38Br2N6O8
• Molecular Weight: 914.61 g/mol
• Exact Mass: 912.11
• IUPAC Name: diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate
• SMILES: CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(N3C(N)=C(C#N)C(c4ccccc4Br)C(C(=O)OCC)=C3C(=O)OCC)cc2)C(N)=C(C#N)C1c1ccccc1Br
• InChI: InChI=1S/C42H38Br2N6O8/c1-5-55-39(51)33-31(25-13-9-11-15-29(25)43)27(21-45)37(47)49(35(33)41(53)57-7-3)23-17-19-24(20-18-23)50-36(42(54)58-8-4)34(40(52)56-6-2)32(28(22-46)38(50)48)26-14-10-12-16-30(26)44/h9-20,31-32H,5-8,47-48H2,1-4H3
• InChIKey: POJMOOHEGSKQEE-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 211.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.61
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate (CID 139219448) is diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(N3C(N)=C(C#N)C(c4ccccc4Br)C(C(=O)OCC)=C3C(=O)OCC)cc2)C(N)=C(C#N)C1c1ccccc1Br.

What is the InChIKey of diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate?

The InChIKey is POJMOOHEGSKQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Br2N6O8/c1-5-55-39(51)33-31(25-13-9-11-15-29(25)43)27(21-45)37(47)49(35(33)41(53)57-7-3)23-17-19-24(20-18-23)50-36(42(54)58-8-4)34(40(52)56-6-2)32(28(22-46)38(50)48)26-14-10-12-16-30(26)44/h9-20,31-32H,5-8,47-48H2,1-4H3.

What are the key properties of diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate?

diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate has a molecular weight of 914.61 g/mol, XLogP of 6.57, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 139219448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).