5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal

C34H33Cl2F2N7O3 — CID 177215576

About 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal

5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal (PubChem CID 177215576) has the molecular formula C34H33Cl2F2N7O3 and a molecular weight of 696.59 g/mol. Its IUPAC name is 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal.

Molecular Properties

• Compound Name: 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal
• PubChem CID: 177215576
• Molecular Formula: C34H33Cl2F2N7O3
• Molecular Weight: 696.59 g/mol
• Exact Mass: 695.20
• IUPAC Name: 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal
• SMILES: CNC(CCC=O)CNCc1ccc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)nc1OC
• InChI: InChI=1S/C34H33Cl2F2N7O3/c1-39-21(7-6-14-46)18-40-16-19-12-13-25(44-33(19)48-3)24-10-4-8-22(29(24)35)23-9-5-11-26(30(23)36)42-32-28-20(15-27(43-32)31(37)38)17-41-45(2)34(28)47/h4-5,8-15,17,21,31,39-40H,6-7,16,18H2,1-3H3,(H,42,43)
• InChIKey: UIGBQMLUFAOPFN-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.59
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal?

The IUPAC name of 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal (CID 177215576) is 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal.

What is the SMILES notation for 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal?

The canonical SMILES for 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal is CNC(CCC=O)CNCc1ccc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)nc1OC.

What is the InChIKey of 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal?

The InChIKey is UIGBQMLUFAOPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2F2N7O3/c1-39-21(7-6-14-46)18-40-16-19-12-13-25(44-33(19)48-3)24-10-4-8-22(29(24)35)23-9-5-11-26(30(23)36)42-32-28-20(15-27(43-32)31(37)38)17-41-45(2)34(28)47/h4-5,8-15,17,21,31,39-40H,6-7,16,18H2,1-3H3,(H,42,43).

What are the key properties of 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal?

5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal has a molecular weight of 696.59 g/mol, XLogP of 6.71, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal is sourced from PubChem (CID 177215576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).