methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

C24H26ClF2N3O2 — CID 123867277

About methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 123867277) has the molecular formula C24H26ClF2N3O2 and a molecular weight of 461.94 g/mol. Its IUPAC name is methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 123867277
• Molecular Formula: C24H26ClF2N3O2
• Molecular Weight: 461.94 g/mol
• Exact Mass: 461.17
• IUPAC Name: methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: C=CC(Cl)=Cc1c(-c2nc(NC3C4CCC(CC4)C3C(=O)OC)c(F)cc2F)c[nH]c1C
• InChI: InChI=1S/C24H26ClF2N3O2/c1-4-15(25)9-16-12(2)28-11-17(16)22-18(26)10-19(27)23(30-22)29-21-14-7-5-13(6-8-14)20(21)24(31)32-3/h4,9-11,13-14,20-21,28H,1,5-8H2,2-3H3,(H,29,30)
• InChIKey: CKMTUPFCKFKMKA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.94
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 123867277) is methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is C=CC(Cl)=Cc1c(-c2nc(NC3C4CCC(CC4)C3C(=O)OC)c(F)cc2F)c[nH]c1C.

What is the InChIKey of methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is CKMTUPFCKFKMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O2/c1-4-15(25)9-16-12(2)28-11-17(16)22-18(26)10-19(27)23(30-22)29-21-14-7-5-13(6-8-14)20(21)24(31)32-3/h4,9-11,13-14,20-21,28H,1,5-8H2,2-3H3,(H,29,30).

What are the key properties of methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 461.94 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 123867277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).