N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide

C29H30ClF2N7O3 — CID 155074280

About N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide

N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide (PubChem CID 155074280) has the molecular formula C29H30ClF2N7O3 and a molecular weight of 598.05 g/mol. Its IUPAC name is N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide
• PubChem CID: 155074280
• Molecular Formula: C29H30ClF2N7O3
• Molecular Weight: 598.05 g/mol
• Exact Mass: 597.21
• IUPAC Name: N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide
• SMILES: Cc1ncc(-c2ccc3nc(NC(=O)CN4CCC(F)(F)CC4)cn3n2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H30ClF2N7O3/c1-18-22(28(42)33-11-8-24(40)19-2-4-21(30)5-3-19)14-20(15-34-18)23-6-7-26-35-25(16-39(26)37-23)36-27(41)17-38-12-9-29(31,32)10-13-38/h2-7,14-16,24,40H,8-13,17H2,1H3,(H,33,42)(H,36,41)/t24-/m1/s1
• InChIKey: OYYWCSJEBVGYMV-XMMPIXPASA-N
• XLogP: 4.28
• TPSA: 124.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.05
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide?

The IUPAC name of N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide (CID 155074280) is N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide?

The canonical SMILES for N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide is Cc1ncc(-c2ccc3nc(NC(=O)CN4CCC(F)(F)CC4)cn3n2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1.

What is the InChIKey of N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide?

The InChIKey is OYYWCSJEBVGYMV-XMMPIXPASA-N. The full InChI is InChI=1S/C29H30ClF2N7O3/c1-18-22(28(42)33-11-8-24(40)19-2-4-21(30)5-3-19)14-20(15-34-18)23-6-7-26-35-25(16-39(26)37-23)36-27(41)17-38-12-9-29(31,32)10-13-38/h2-7,14-16,24,40H,8-13,17H2,1H3,(H,33,42)(H,36,41)/t24-/m1/s1.

What are the key properties of N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide?

N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide has a molecular weight of 598.05 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).