6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C46H47ClF3N11O4 — CID 176559094

About 6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176559094) has the molecular formula C46H47ClF3N11O4 and a molecular weight of 910.40 g/mol. Its IUPAC name is 6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-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-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176559094
• Molecular Formula: C46H47ClF3N11O4
• Molecular Weight: 910.40 g/mol
• Exact Mass: 909.35
• IUPAC Name: 6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(-c4ccc(CN5CCC6(CCN(C(=O)c7cc(C)c(Cl)c(N8CCC(=O)NC8=O)c7)CC6)C(F)(F)C5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C46H47ClF3N11O4/c1-26-18-28(19-36(40(26)47)60-14-9-39(62)55-44(60)65)43(64)58-16-11-45(12-17-58)10-15-57(25-46(45,49)50)24-27-6-7-32(52-22-27)29-4-3-5-35-30(29)8-13-59(35)38-21-34(51-2)41-53-23-37(61(41)56-38)42(63)54-33-20-31(33)48/h3-7,18-19,21-23,31,33,51H,8-17,20,24-25H2,1-2H3,(H,54,63)(H,55,62,65)/t31-,33+/m0/s1
• InChIKey: YRZPTZYFUKIYQK-CQTOTRCISA-N
• XLogP: 6.54
• TPSA: 160.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.40
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-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-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176559094) is 6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-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-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-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-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(-c4ccc(CN5CCC6(CCN(C(=O)c7cc(C)c(Cl)c(N8CCC(=O)NC8=O)c7)CC6)C(F)(F)C5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

What is the InChIKey of 6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is YRZPTZYFUKIYQK-CQTOTRCISA-N. The full InChI is InChI=1S/C46H47ClF3N11O4/c1-26-18-28(19-36(40(26)47)60-14-9-39(62)55-44(60)65)43(64)58-16-11-45(12-17-58)10-15-57(25-46(45,49)50)24-27-6-7-32(52-22-27)29-4-3-5-35-30(29)8-13-59(35)38-21-34(51-2)41-53-23-37(61(41)56-38)42(63)54-33-20-31(33)48/h3-7,18-19,21-23,31,33,51H,8-17,20,24-25H2,1-2H3,(H,54,63)(H,55,62,65)/t31-,33+/m0/s1.

What are the key properties of 6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 910.40 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[9-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176559094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).