4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C26H30ClFN6O3 — CID 162678097

About 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 162678097) has the molecular formula C26H30ClFN6O3 and a molecular weight of 529.02 g/mol. Its IUPAC name is 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 162678097
• Molecular Formula: C26H30ClFN6O3
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.21
• IUPAC Name: 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=O)N1CC(Nc2nc(Nc3ccc(N4CCOCC4)c(Cl)c3)c3c(c2F)CNC3=O)CCC1C
• InChI: InChI=1S/C26H30ClFN6O3/c1-3-21(35)34-14-17(5-4-15(34)2)31-25-23(28)18-13-29-26(36)22(18)24(32-25)30-16-6-7-20(19(27)12-16)33-8-10-37-11-9-33/h3,6-7,12,15,17H,1,4-5,8-11,13-14H2,2H3,(H,29,36)(H2,30,31,32)
• InChIKey: KJBQRYAZTDIVJN-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 162678097) is 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CC(Nc2nc(Nc3ccc(N4CCOCC4)c(Cl)c3)c3c(c2F)CNC3=O)CCC1C.

What is the InChIKey of 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The InChIKey is KJBQRYAZTDIVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O3/c1-3-21(35)34-14-17(5-4-15(34)2)31-25-23(28)18-13-29-26(36)22(18)24(32-25)30-16-6-7-20(19(27)12-16)33-8-10-37-11-9-33/h3,6-7,12,15,17H,1,4-5,8-11,13-14H2,2H3,(H,29,36)(H2,30,31,32).

What are the key properties of 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 529.02 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-morpholin-4-ylanilino)-7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 162678097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).