3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide

C28H25F2N7O2 — CID 146635888

About 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide

3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide (PubChem CID 146635888) has the molecular formula C28H25F2N7O2 and a molecular weight of 529.55 g/mol. Its IUPAC name is 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
• PubChem CID: 146635888
• Molecular Formula: C28H25F2N7O2
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.20
• IUPAC Name: 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
• SMILES: N#Cc1cc(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)ccc1N1CC[C@H](O)C1
• InChI: InChI=1S/C28H25F2N7O2/c29-19-4-5-22(30)21(13-19)24-2-1-10-36(24)26-8-7-25-32-15-27(37(25)34-26)33-28(39)17-3-6-23(18(12-17)14-31)35-11-9-20(38)16-35/h3-8,12-13,15,20,24,38H,1-2,9-11,16H2,(H,33,39)/t20-,24+/m0/s1
• InChIKey: PIEGTJFEVNRXJM-GBXCKJPGSA-N
• XLogP: 4.04
• TPSA: 109.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide?

The IUPAC name of 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide (CID 146635888) is 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide.

What is the SMILES notation for 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide?

The canonical SMILES for 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide is N#Cc1cc(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)ccc1N1CC[C@H](O)C1.

What is the InChIKey of 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide?

The InChIKey is PIEGTJFEVNRXJM-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H25F2N7O2/c29-19-4-5-22(30)21(13-19)24-2-1-10-36(24)26-8-7-25-32-15-27(37(25)34-26)33-28(39)17-3-6-23(18(12-17)14-31)35-11-9-20(38)16-35/h3-8,12-13,15,20,24,38H,1-2,9-11,16H2,(H,33,39)/t20-,24+/m0/s1.

What are the key properties of 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide?

3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide has a molecular weight of 529.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide is sourced from PubChem (CID 146635888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).