6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C40H39ClF2N10O4 — CID 176558381

About 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558381) has the molecular formula C40H39ClF2N10O4 and a molecular weight of 797.27 g/mol. Its IUPAC name is 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558381
• Molecular Formula: C40H39ClF2N10O4
• Molecular Weight: 797.27 g/mol
• Exact Mass: 796.28
• IUPAC Name: 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(C#CCN4CCC5(CN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)C5)C(F)(F)C4)cccc32)nn2c(C(=O)NC3CC3)cnc12
• InChI: InChI=1S/C40H39ClF2N10O4/c1-44-29-19-33(48-53-32(20-45-35(29)53)36(55)46-26-8-9-26)51-15-11-27-24(4-2-6-30(27)51)5-3-14-49-17-13-39(40(42,43)23-49)21-50(22-39)37(56)25-7-10-28(41)31(18-25)52-16-12-34(54)47-38(52)57/h2,4,6-7,10,18-20,26,44H,8-9,11-17,21-23H2,1H3,(H,46,55)(H,47,54,57)
• InChIKey: QVWCLPBIXIOHLK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 147.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.27
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558381) is 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(C#CCN4CCC5(CN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)C5)C(F)(F)C4)cccc32)nn2c(C(=O)NC3CC3)cnc12.

What is the InChIKey of 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is QVWCLPBIXIOHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClF2N10O4/c1-44-29-19-33(48-53-32(20-45-35(29)53)36(55)46-26-8-9-26)51-15-11-27-24(4-2-6-30(27)51)5-3-14-49-17-13-39(40(42,43)23-49)21-50(22-39)37(56)25-7-10-28(41)31(18-25)52-16-12-34(54)47-38(52)57/h2,4,6-7,10,18-20,26,44H,8-9,11-17,21-23H2,1H3,(H,46,55)(H,47,54,57).

What are the key properties of 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 797.27 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-2,3-dihydroindol-1-yl]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).