6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C44H49ClF3N11O4 — CID 176558210

About 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558210) has the molecular formula C44H49ClF3N11O4 and a molecular weight of 888.40 g/mol. Its IUPAC name is 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558210
• Molecular Formula: C44H49ClF3N11O4
• Molecular Weight: 888.40 g/mol
• Exact Mass: 887.36
• IUPAC Name: 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(CN4CCC(N5CCC6(CCN(C(=O)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)C6)C5)C(F)(F)C4)cccc32)nn2c(C(=O)NCC3C[C@@H]3F)cnc12
• InChI: InChI=1S/C44H49ClF3N11O4/c1-49-32-19-37(53-59-35(21-50-39(32)59)40(61)51-20-28-17-31(28)46)57-13-7-29-27(3-2-4-33(29)57)22-54-12-8-36(44(47,48)25-54)55-15-10-43(23-55)11-16-56(24-43)41(62)26-5-6-30(45)34(18-26)58-14-9-38(60)52-42(58)63/h2-6,18-19,21,28,31,36,49H,7-17,20,22-25H2,1H3,(H,51,61)(H,52,60,63)/t28?,31-,36?,43?/m0/s1
• InChIKey: UHGZRINMCLHJHP-VQZUPVBKSA-N
• XLogP: 5.10
• TPSA: 150.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.40
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558210) is 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(CN4CCC(N5CCC6(CCN(C(=O)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)C6)C5)C(F)(F)C4)cccc32)nn2c(C(=O)NCC3C[C@@H]3F)cnc12.

What is the InChIKey of 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is UHGZRINMCLHJHP-VQZUPVBKSA-N. The full InChI is InChI=1S/C44H49ClF3N11O4/c1-49-32-19-37(53-59-35(21-50-39(32)59)40(61)51-20-28-17-31(28)46)57-13-7-29-27(3-2-4-33(29)57)22-54-12-8-36(44(47,48)25-54)55-15-10-43(23-55)11-16-56(24-43)41(62)26-5-6-30(45)34(18-26)58-14-9-38(60)52-42(58)63/h2-6,18-19,21,28,31,36,49H,7-17,20,22-25H2,1H3,(H,51,61)(H,52,60,63)/t28?,31-,36?,43?/m0/s1.

What are the key properties of 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 888.40 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[[(2S)-2-fluorocyclopropyl]methyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).