5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal

C35H31Cl2F3N6O3 — CID 177215484

About 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal

5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal (PubChem CID 177215484) has the molecular formula C35H31Cl2F3N6O3 and a molecular weight of 711.57 g/mol. Its IUPAC name is 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal.

Molecular Properties

• Compound Name: 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal
• PubChem CID: 177215484
• Molecular Formula: C35H31Cl2F3N6O3
• Molecular Weight: 711.57 g/mol
• Exact Mass: 710.18
• IUPAC Name: 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(NCCCCC=O)CC2
• InChI: InChI=1S/C35H31Cl2F3N6O3/c1-46-34(48)29-20(18-42-46)17-27(35(38,39)40)45-32(29)43-25-11-7-9-22(31(25)37)21-8-6-10-23(30(21)36)26-16-19-12-13-24(28(19)33(44-26)49-2)41-14-4-3-5-15-47/h6-11,15-18,24,41H,3-5,12-14H2,1-2H3,(H,43,45)
• InChIKey: XNQIFLTWSAHSMU-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.57
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal?

The IUPAC name of 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal (CID 177215484) is 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal.

What is the SMILES notation for 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal?

The canonical SMILES for 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(NCCCCC=O)CC2.

What is the InChIKey of 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal?

The InChIKey is XNQIFLTWSAHSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2F3N6O3/c1-46-34(48)29-20(18-42-46)17-27(35(38,39)40)45-32(29)43-25-11-7-9-22(31(25)37)21-8-6-10-23(30(21)36)26-16-19-12-13-24(28(19)33(44-26)49-2)41-14-4-3-5-15-47/h6-11,15-18,24,41H,3-5,12-14H2,1-2H3,(H,43,45).

What are the key properties of 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal?

5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal has a molecular weight of 711.57 g/mol, XLogP of 8.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal is sourced from PubChem (CID 177215484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).