N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C23H25F2N7O — CID 67306062

About N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 67306062) has the molecular formula C23H25F2N7O and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
• PubChem CID: 67306062
• Molecular Formula: C23H25F2N7O
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.21
• IUPAC Name: N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
• SMILES: O=C(Nc1cnc2ccc(N3CCCC3c3cc(F)ccc3F)nn12)N1CC2CCC(C1)N2
• InChI: InChI=1S/C23H25F2N7O/c24-14-3-6-18(25)17(10-14)19-2-1-9-31(19)21-8-7-20-26-11-22(32(20)29-21)28-23(33)30-12-15-4-5-16(13-30)27-15/h3,6-8,10-11,15-16,19,27H,1-2,4-5,9,12-13H2,(H,28,33)
• InChIKey: BTHIMTVFWHCJFD-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 77.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The IUPAC name of N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 67306062) is N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

What is the SMILES notation for N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The canonical SMILES for N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is O=C(Nc1cnc2ccc(N3CCCC3c3cc(F)ccc3F)nn12)N1CC2CCC(C1)N2.

What is the InChIKey of N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The InChIKey is BTHIMTVFWHCJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O/c24-14-3-6-18(25)17(10-14)19-2-1-9-31(19)21-8-7-20-26-11-22(32(20)29-21)28-23(33)30-12-15-4-5-16(13-30)27-15/h3,6-8,10-11,15-16,19,27H,1-2,4-5,9,12-13H2,(H,28,33).

What are the key properties of N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 67306062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).