6-[4-[5-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C44H45ClF2N10O3 — CID 176558611

About 6-[4-[5-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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 176558611) has the molecular formula C44H45ClF2N10O3 and a molecular weight of 835.36 g/mol. Its IUPAC name is 6-[4-[5-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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: 176558611
• Molecular Formula: C44H45ClF2N10O3
• Molecular Weight: 835.36 g/mol
• Exact Mass: 834.33
• IUPAC Name: 6-[4-[5-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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(CN5CC6(CCC(C(F)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)CC6)C5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C44H45ClF2N10O3/c1-48-34-19-38(53-57-37(21-50-41(34)57)42(59)51-33-18-31(33)46)55-15-11-29-28(3-2-4-35(29)55)32-8-5-25(20-49-32)22-54-23-44(24-54)13-9-26(10-14-44)40(47)27-6-7-30(45)36(17-27)56-16-12-39(58)52-43(56)60/h2-8,17,19-21,26,31,33,40,48H,9-16,18,22-24H2,1H3,(H,51,59)(H,52,58,60)/t31-,33+,40?/m0/s1
• InChIKey: LIYTXYDKSXFHET-FWIVAXMGSA-N
• XLogP: 7.17
• TPSA: 140.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.36
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558611) is 6-[4-[5-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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(CN5CC6(CCC(C(F)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)CC6)C5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

What is the InChIKey of 6-[4-[5-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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 LIYTXYDKSXFHET-FWIVAXMGSA-N. The full InChI is InChI=1S/C44H45ClF2N10O3/c1-48-34-19-38(53-57-37(21-50-41(34)57)42(59)51-33-18-31(33)46)55-15-11-29-28(3-2-4-35(29)55)32-8-5-25(20-49-32)22-54-23-44(24-54)13-9-26(10-14-44)40(47)27-6-7-30(45)36(17-27)56-16-12-39(58)52-43(56)60/h2-8,17,19-21,26,31,33,40,48H,9-16,18,22-24H2,1H3,(H,51,59)(H,52,58,60)/t31-,33+,40?/m0/s1.

What are the key properties of 6-[4-[5-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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 835.36 g/mol, XLogP of 7.17, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[7-[[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-fluoromethyl]-2-azaspiro[3.5]nonan-2-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 176558611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).