1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione

C53H67FN12O3 — CID 177355184

About 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione

1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione (PubChem CID 177355184) has the molecular formula C53H67FN12O3 and a molecular weight of 939.20 g/mol. Its IUPAC name is 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione
• PubChem CID: 177355184
• Molecular Formula: C53H67FN12O3
• Molecular Weight: 939.20 g/mol
• Exact Mass: 938.54
• IUPAC Name: 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione
• SMILES: CC(=O)c1cnc(C2=CCN(Cc3cc4c(C5=NN(C)C(N)C=C5)ccnc4n3C)CC2)c(C)c1.CCCn1nc(CN2CCC(c3ccc(NC4CCC(=O)CNC4=O)cc3F)CC2)cc1CC
• InChI: InChI=1S/C27H31N7O.C26H36FN5O2/c1-17-13-20(18(2)35)15-30-26(17)19-8-11-34(12-9-19)16-21-14-23-22(7-10-29-27(23)32(21)3)24-5-6-25(28)33(4)31-24;1-3-11-32-21(4-2)14-20(30-32)17-31-12-9-18(10-13-31)23-7-5-19(15-24(23)27)29-25-8-6-22(33)16-28-26(25)34/h5-8,10,13-15,25H,9,11-12,16,28H2,1-4H3;5,7,14-15,18,25,29H,3-4,6,8-13,16-17H2,1-2H3,(H,28,34)
• InChIKey: MSUGJMSUQJZZQA-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 171.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.20
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione?

The IUPAC name of 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione (CID 177355184) is 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione.

What is the SMILES notation for 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione?

The canonical SMILES for 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione is CC(=O)c1cnc(C2=CCN(Cc3cc4c(C5=NN(C)C(N)C=C5)ccnc4n3C)CC2)c(C)c1.CCCn1nc(CN2CCC(c3ccc(NC4CCC(=O)CNC4=O)cc3F)CC2)cc1CC.

What is the InChIKey of 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione?

The InChIKey is MSUGJMSUQJZZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O.C26H36FN5O2/c1-17-13-20(18(2)35)15-30-26(17)19-8-11-34(12-9-19)16-21-14-23-22(7-10-29-27(23)32(21)3)24-5-6-25(28)33(4)31-24;1-3-11-32-21(4-2)14-20(30-32)17-31-12-9-18(10-13-31)23-7-5-19(15-24(23)27)29-25-8-6-22(33)16-28-26(25)34/h5-8,10,13-15,25H,9,11-12,16,28H2,1-4H3;5,7,14-15,18,25,29H,3-4,6,8-13,16-17H2,1-2H3,(H,28,34).

What are the key properties of 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione?

1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione has a molecular weight of 939.20 g/mol, XLogP of 6.89, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[[4-(3-amino-2-methyl-3H-pyridazin-6-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-3-pyridinyl]ethanone;3-[4-[1-[(5-ethyl-1-propylpyrazol-3-yl)methyl]piperidin-4-yl]-3-fluoroanilino]azepane-2,6-dione is sourced from PubChem (CID 177355184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).