methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C29H28Cl2FN5O3 — CID 66881999

About methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 66881999) has the molecular formula C29H28Cl2FN5O3 and a molecular weight of 584.48 g/mol. Its IUPAC name is methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 66881999
• Molecular Formula: C29H28Cl2FN5O3
• Molecular Weight: 584.48 g/mol
• Exact Mass: 583.16
• IUPAC Name: methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• SMILES: COC(=O)N1CC(=Cc2ccc(F)cc2)c2c(c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)C1
• InChI: InChI=1S/C29H28Cl2FN5O3/c1-40-29(39)35-13-20(11-17-5-8-22(32)9-6-17)27-23(16-35)26(33-37(27)25-10-7-21(30)12-24(25)31)28(38)34-36-14-18-3-2-4-19(18)15-36/h5-12,18-19H,2-4,13-16H2,1H3,(H,34,38)
• InChIKey: MYWBWPXNNHPYDA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.48
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 66881999) is methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is COC(=O)N1CC(=Cc2ccc(F)cc2)c2c(c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)C1.

What is the InChIKey of methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The InChIKey is MYWBWPXNNHPYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O3/c1-40-29(39)35-13-20(11-17-5-8-22(32)9-6-17)27-23(16-35)26(33-37(27)25-10-7-21(30)12-24(25)31)28(38)34-36-14-18-3-2-4-19(18)15-36/h5-12,18-19H,2-4,13-16H2,1H3,(H,34,38).

What are the key properties of methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 584.48 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 66881999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).