6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C49H60F3N11O5 — CID 176558923

About 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558923) has the molecular formula C49H60F3N11O5 and a molecular weight of 940.08 g/mol. Its IUPAC name is 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558923
• Molecular Formula: C49H60F3N11O5
• Molecular Weight: 940.08 g/mol
• Exact Mass: 939.47
• IUPAC Name: 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(CN4CCC(N5CCC6(CCN(C(=O)c7cc(C)c(C)c(N8CCC(=O)NC8=O)c7)CC6)CC5)C(F)(F)C4)cc(F)cc32)nn2c(C(=O)N[C@@H]3CC[C@H]3OC)cnc12
• InChI: InChI=1S/C49H60F3N11O5/c1-29-21-31(23-37(30(29)2)62-16-9-43(64)56-47(62)67)46(66)60-19-12-48(13-20-60)10-17-59(18-11-48)41-8-14-58(28-49(41,51)52)27-32-22-33(50)24-38-34(32)7-15-61(38)42-25-36(53-3)44-54-26-39(63(44)57-42)45(65)55-35-5-6-40(35)68-4/h21-26,35,40-41,53H,5-20,27-28H2,1-4H3,(H,55,65)(H,56,64,67)/t35-,40-,41?/m1/s1
• InChIKey: ADHSIORTTISGPT-YVHHKQSCSA-N
• XLogP: 5.80
• TPSA: 159.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.08
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558923) is 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(CN4CCC(N5CCC6(CCN(C(=O)c7cc(C)c(C)c(N8CCC(=O)NC8=O)c7)CC6)CC5)C(F)(F)C4)cc(F)cc32)nn2c(C(=O)N[C@@H]3CC[C@H]3OC)cnc12.

What is the InChIKey of 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is ADHSIORTTISGPT-YVHHKQSCSA-N. The full InChI is InChI=1S/C49H60F3N11O5/c1-29-21-31(23-37(30(29)2)62-16-9-43(64)56-47(62)67)46(66)60-19-12-48(13-20-60)10-17-59(18-11-48)41-8-14-58(28-49(41,51)52)27-32-22-33(50)24-38-34(32)7-15-61(38)42-25-36(53-3)44-54-26-39(63(44)57-42)45(65)55-35-5-6-40(35)68-4/h21-26,35,40-41,53H,5-20,27-28H2,1-4H3,(H,55,65)(H,56,64,67)/t35-,40-,41?/m1/s1.

What are the key properties of 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 940.08 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dimethylbenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-difluoropiperidin-1-yl]methyl]-6-fluoro-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).