5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one

C34H34ClF2N7O3 — CID 177214964

About 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one

5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one (PubChem CID 177214964) has the molecular formula C34H34ClF2N7O3 and a molecular weight of 662.14 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one
• PubChem CID: 177214964
• Molecular Formula: C34H34ClF2N7O3
• Molecular Weight: 662.14 g/mol
• Exact Mass: 661.24
• IUPAC Name: 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one
• SMILES: CNCc1ccc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3C)c2Cl)nc1OC.O=C1CCCN1
• InChI: InChI=1S/C30H27ClF2N6O2.C4H7NO/c1-16-19(20-8-5-9-21(26(20)31)23-12-11-17(14-34-2)29(38-23)41-4)7-6-10-22(16)36-28-25-18(13-24(37-28)27(32)33)15-35-39(3)30(25)40;6-4-2-1-3-5-4/h5-13,15,27,34H,14H2,1-4H3,(H,36,37);1-3H2,(H,5,6)
• InChIKey: XURKXQPDBDQYKE-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.14
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one?

The IUPAC name of 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one (CID 177214964) is 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one.

What is the SMILES notation for 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one?

The canonical SMILES for 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one is CNCc1ccc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3C)c2Cl)nc1OC.O=C1CCCN1.

What is the InChIKey of 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one?

The InChIKey is XURKXQPDBDQYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N6O2.C4H7NO/c1-16-19(20-8-5-9-21(26(20)31)23-12-11-17(14-34-2)29(38-23)41-4)7-6-10-22(16)36-28-25-18(13-24(37-28)27(32)33)15-35-39(3)30(25)40;6-4-2-1-3-5-4/h5-13,15,27,34H,14H2,1-4H3,(H,36,37);1-3H2,(H,5,6).

What are the key properties of 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one?

5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one has a molecular weight of 662.14 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;pyrrolidin-2-one is sourced from PubChem (CID 177214964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).