5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea

C39H45ClF2N8O4 — CID 177215779

About 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea (PubChem CID 177215779) has the molecular formula C39H45ClF2N8O4 and a molecular weight of 763.29 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea
• PubChem CID: 177215779
• Molecular Formula: C39H45ClF2N8O4
• Molecular Weight: 763.29 g/mol
• Exact Mass: 762.32
• IUPAC Name: 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea
• SMILES: CNCCCN(CCO)C(=O)NC.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1CCC2
• InChI: InChI=1S/C31H26ClF2N5O2.C8H19N3O2/c1-16-19(21-10-5-11-22(27(21)32)24-13-17-7-4-9-20(17)30(38-24)41-3)8-6-12-23(16)36-29-26-18(14-25(37-29)28(33)34)15-35-39(2)31(26)40;1-9-4-3-5-11(6-7-12)8(13)10-2/h5-6,8,10-15,28H,4,7,9H2,1-3H3,(H,36,37);9,12H,3-7H2,1-2H3,(H,10,13)
• InChIKey: MXMVLIXXLWZDHS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 146.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.29
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea?

The IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea (CID 177215779) is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea.

What is the SMILES notation for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea?

The canonical SMILES for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea is CNCCCN(CCO)C(=O)NC.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1CCC2.

What is the InChIKey of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea?

The InChIKey is MXMVLIXXLWZDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2N5O2.C8H19N3O2/c1-16-19(21-10-5-11-22(27(21)32)24-13-17-7-4-9-20(17)30(38-24)41-3)8-6-12-23(16)36-29-26-18(14-25(37-29)28(33)34)15-35-39(2)31(26)40;1-9-4-3-5-11(6-7-12)8(13)10-2/h5-6,8,10-15,28H,4,7,9H2,1-3H3,(H,36,37);9,12H,3-7H2,1-2H3,(H,10,13).

What are the key properties of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea?

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea has a molecular weight of 763.29 g/mol, XLogP of 6.43, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;1-(2-hydroxyethyl)-3-methyl-1-[3-(methylamino)propyl]urea is sourced from PubChem (CID 177215779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).