6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane

C47H59ClF2N12O4 — CID 176558964

About 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane

6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane (PubChem CID 176558964) has the molecular formula C47H59ClF2N12O4 and a molecular weight of 929.52 g/mol. Its IUPAC name is 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane.

Molecular Properties

• Compound Name: 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane
• PubChem CID: 176558964
• Molecular Formula: C47H59ClF2N12O4
• Molecular Weight: 929.52 g/mol
• Exact Mass: 928.44
• IUPAC Name: 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane
• SMILES: C=C1CCN(c2cc(C(=O)N3CCC(N4CCN(CCCC(=C)c5cccc6c5CCN6c5cc(NC)c6ncc(C(N)=O)n6n5)CC4)C(F)(F)C3)nc(C)c2Cl)C(=O)N1.COC1CCC1
• InChI: InChI=1S/C42H49ClF2N12O3.C5H10O/c1-25(28-8-5-9-32-29(28)11-16-55(32)36-22-30(47-4)39-48-23-34(38(46)58)57(39)51-36)7-6-13-52-17-19-53(20-18-52)35-12-14-54(24-42(35,44)45)40(59)31-21-33(37(43)27(3)50-31)56-15-10-26(2)49-41(56)60;1-6-5-3-2-4-5/h5,8-9,21-23,35,47H,1-2,6-7,10-20,24H2,3-4H3,(H2,46,58)(H,49,60);5H,2-4H2,1H3
• InChIKey: FHODVUPEDWIWQO-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 169.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.52
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane?

The IUPAC name of 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane (CID 176558964) is 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane.

What is the SMILES notation for 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane?

The canonical SMILES for 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane is C=C1CCN(c2cc(C(=O)N3CCC(N4CCN(CCCC(=C)c5cccc6c5CCN6c5cc(NC)c6ncc(C(N)=O)n6n5)CC4)C(F)(F)C3)nc(C)c2Cl)C(=O)N1.COC1CCC1.

What is the InChIKey of 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane?

The InChIKey is FHODVUPEDWIWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClF2N12O3.C5H10O/c1-25(28-8-5-9-32-29(28)11-16-55(32)36-22-30(47-4)39-48-23-34(38(46)58)57(39)51-36)7-6-13-52-17-19-53(20-18-52)35-12-14-54(24-42(35,44)45)40(59)31-21-33(37(43)27(3)50-31)56-15-10-26(2)49-41(56)60;1-6-5-3-2-4-5/h5,8-9,21-23,35,47H,1-2,6-7,10-20,24H2,3-4H3,(H2,46,58)(H,49,60);5H,2-4H2,1H3.

What are the key properties of 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane?

6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane has a molecular weight of 929.52 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[4-[1-[5-chloro-6-methyl-4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]pent-1-en-2-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide;methoxycyclobutane is sourced from PubChem (CID 176558964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).