(E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide

C57H66N16O4 — CID 142547754

About (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide

(E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide (PubChem CID 142547754) has the molecular formula C57H66N16O4 and a molecular weight of 1039.26 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
• PubChem CID: 142547754
• Molecular Formula: C57H66N16O4
• Molecular Weight: 1039.26 g/mol
• Exact Mass: 1038.55
• IUPAC Name: (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cncc(C(=O)N2CCCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1.CN(C)C/C=C/C(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)CC2)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H36N8O2.C27H24N8O2.3H2/c1-35(2)14-4-6-28(39)36-15-10-22(11-16-36)30(40)37-17-8-21(9-18-37)26-19-24-23(7-13-31-29(24)34-26)25-20-33-38-27(25)5-3-12-32-38;1-2-25(36)32-19-11-18(13-28-14-19)27(37)34-10-4-5-17(16-34)23-12-21-20(7-9-29-26(21)33-23)22-15-31-35-24(22)6-3-8-30-35;;;/h3-7,12-13,19-22H,8-11,14-18H2,1-2H3,(H,31,34);2-3,6-9,11-15,17H,1,4-5,10,16H2,(H,29,33)(H,32,36);3*1H/b6-4+
• InChIKey: MXMDNYCNINERJD-MVWLXSBUSA-N
• XLogP: 7.88
• TPSA: 223.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.26
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide (CID 142547754) is (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cncc(C(=O)N2CCCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1.CN(C)C/C=C/C(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)CC2)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?

The InChIKey is MXMDNYCNINERJD-MVWLXSBUSA-N. The full InChI is InChI=1S/C30H36N8O2.C27H24N8O2.3H2/c1-35(2)14-4-6-28(39)36-15-10-22(11-16-36)30(40)37-17-8-21(9-18-37)26-19-24-23(7-13-31-29(24)34-26)25-20-33-38-27(25)5-3-12-32-38;1-2-25(36)32-19-11-18(13-28-14-19)27(37)34-10-4-5-17(16-34)23-12-21-20(7-9-29-26(21)33-23)22-15-31-35-24(22)6-3-8-30-35;;;/h3-7,12-13,19-22H,8-11,14-18H2,1-2H3,(H,31,34);2-3,6-9,11-15,17H,1,4-5,10,16H2,(H,29,33)(H,32,36);3*1H/b6-4+;;;;.

What are the key properties of (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?

(E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 1039.26 g/mol, XLogP of 7.88, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 142547754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).