N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C54H56F4N18O3 — CID 162591910

About N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162591910) has the molecular formula C54H56F4N18O3 and a molecular weight of 1081.16 g/mol. Its IUPAC name is N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 162591910
• Molecular Formula: C54H56F4N18O3
• Molecular Weight: 1081.16 g/mol
• Exact Mass: 1080.47
• IUPAC Name: N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cc1cc(C)nc(NC(=O)C2=CN(Cc3cc(C)nc(NC(=O)C4=CN(Cc5cc(C)nc(NC(=O)c6cnc7ccc(N8CC[C@H](F)C8)nn67)c5)C5=CC=C(N6CC[C@@H](F)C6)NN45)c3)C3=CC=C(N4CCC(F)(F)C4)NN23)c1
• InChI: InChI=1S/C54H56F4N18O3/c1-31-17-32(2)60-42(18-31)63-52(78)40-28-73(50-10-8-48(68-76(40)50)71-16-13-54(57,58)30-71)25-36-20-34(4)62-44(22-36)65-53(79)41-29-72(49-9-7-47(67-75(41)49)70-15-12-38(56)27-70)24-35-19-33(3)61-43(21-35)64-51(77)39-23-59-45-5-6-46(66-74(39)45)69-14-11-37(55)26-69/h5-10,17-23,28-29,37-38,67-68H,11-16,24-27,30H2,1-4H3,(H,60,63,78)(H,61,64,77)(H,62,65,79)/t37-,38+/m0/s1
• InChIKey: JLFBCMMIPDSQKW-QPPIDDCLSA-N
• XLogP: 5.93
• TPSA: 202.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.16
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 162591910) is N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1cc(C)nc(NC(=O)C2=CN(Cc3cc(C)nc(NC(=O)C4=CN(Cc5cc(C)nc(NC(=O)c6cnc7ccc(N8CC[C@H](F)C8)nn67)c5)C5=CC=C(N6CC[C@@H](F)C6)NN45)c3)C3=CC=C(N4CCC(F)(F)C4)NN23)c1.

What is the InChIKey of N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is JLFBCMMIPDSQKW-QPPIDDCLSA-N. The full InChI is InChI=1S/C54H56F4N18O3/c1-31-17-32(2)60-42(18-31)63-52(78)40-28-73(50-10-8-48(68-76(40)50)71-16-13-54(57,58)30-71)25-36-20-34(4)62-44(22-36)65-53(79)41-29-72(49-9-7-47(67-75(41)49)70-15-12-38(56)27-70)24-35-19-33(3)61-43(21-35)64-51(77)39-23-59-45-5-6-46(66-74(39)45)69-14-11-37(55)26-69/h5-10,17-23,28-29,37-38,67-68H,11-16,24-27,30H2,1-4H3,(H,60,63,78)(H,61,64,77)(H,62,65,79)/t37-,38+/m0/s1.

What are the key properties of N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 1081.16 g/mol, XLogP of 5.93, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162591910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).