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

C42H49ClF2N12O3 — CID 176558965

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

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 (PubChem CID 176558965) has the molecular formula C42H49ClF2N12O3 and a molecular weight of 843.38 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.

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
• PubChem CID: 176558965
• Molecular Formula: C42H49ClF2N12O3
• Molecular Weight: 843.38 g/mol
• Exact Mass: 842.37
• 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
• 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
• InChI: InChI=1S/C42H49ClF2N12O3/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/h5,8-9,21-23,35,47H,1-2,6-7,10-20,24H2,3-4H3,(H2,46,58)(H,49,60)
• InChIKey: VMLPBCPNXJIZML-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.38
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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?

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 (CID 176558965) 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.

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?

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 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.

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?

The InChIKey is VMLPBCPNXJIZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClF2N12O3/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/h5,8-9,21-23,35,47H,1-2,6-7,10-20,24H2,3-4H3,(H2,46,58)(H,49,60).

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?

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 has a molecular weight of 843.38 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 176558965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).