ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate

C27H25ClF3N3O4 — CID 59765440

About ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate

ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 59765440) has the molecular formula C27H25ClF3N3O4 and a molecular weight of 547.96 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
• PubChem CID: 59765440
• Molecular Formula: C27H25ClF3N3O4
• Molecular Weight: 547.96 g/mol
• Exact Mass: 547.15
• IUPAC Name: ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(Cn2c(C)c(-c3ccc(C#N)cc3)c(C(=O)OC(C)(C)C)c2C(F)(F)F)cnc1Cl
• InChI: InChI=1S/C27H25ClF3N3O4/c1-6-37-24(35)19-11-17(13-33-23(19)28)14-34-15(2)20(18-9-7-16(12-32)8-10-18)21(22(34)27(29,30)31)25(36)38-26(3,4)5/h7-11,13H,6,14H2,1-5H3
• InChIKey: ARVGBCVOFORMCT-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 94.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.96
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate (CID 59765440) is ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(Cn2c(C)c(-c3ccc(C#N)cc3)c(C(=O)OC(C)(C)C)c2C(F)(F)F)cnc1Cl.

What is the InChIKey of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?

The InChIKey is ARVGBCVOFORMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O4/c1-6-37-24(35)19-11-17(13-33-23(19)28)14-34-15(2)20(18-9-7-16(12-32)8-10-18)21(22(34)27(29,30)31)25(36)38-26(3,4)5/h7-11,13H,6,14H2,1-5H3.

What are the key properties of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?

ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 547.96 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 59765440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).