6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C42H45ClFN11O4 — CID 176558694

About 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558694) has the molecular formula C42H45ClFN11O4 and a molecular weight of 822.35 g/mol. Its IUPAC name is 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558694
• Molecular Formula: C42H45ClFN11O4
• Molecular Weight: 822.35 g/mol
• Exact Mass: 821.33
• IUPAC Name: 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(C#CCN4CCN(C5CCN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)CC5)CC4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C42H45ClFN11O4/c1-45-33-24-37(49-55-36(25-46-39(33)55)40(57)47-32-23-31(32)44)53-16-11-29-26(4-2-6-34(29)53)5-3-13-50-18-20-51(21-19-50)28-9-14-52(15-10-28)41(58)27-7-8-30(43)35(22-27)54-17-12-38(56)48-42(54)59/h2,4,6-8,22,24-25,28,31-32,45H,9-21,23H2,1H3,(H,47,57)(H,48,56,59)/t31-,32+/m0/s1
• InChIKey: JBFYCKBVGDXGGP-AJQTZOPKSA-N
• XLogP: 3.68
• TPSA: 150.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.35
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558694) is 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(C#CCN4CCN(C5CCN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)CC5)CC4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

What is the InChIKey of 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is JBFYCKBVGDXGGP-AJQTZOPKSA-N. The full InChI is InChI=1S/C42H45ClFN11O4/c1-45-33-24-37(49-55-36(25-46-39(33)55)40(57)47-32-23-31(32)44)53-16-11-29-26(4-2-6-34(29)53)5-3-13-50-18-20-51(21-19-50)28-9-14-52(15-10-28)41(58)27-7-8-30(43)35(22-27)54-17-12-38(56)48-42(54)59/h2,4,6-8,22,24-25,28,31-32,45H,9-21,23H2,1H3,(H,47,57)(H,48,56,59)/t31-,32+/m0/s1.

What are the key properties of 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 822.35 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]piperazin-1-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).