N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide

C28H32F2N8O2 — CID 90252347

About N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide

N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (PubChem CID 90252347) has the molecular formula C28H32F2N8O2 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
• PubChem CID: 90252347
• Molecular Formula: C28H32F2N8O2
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.26
• IUPAC Name: N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
• SMILES: CC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC(C)C)cc4F)nn23)C[C@@H]1C
• InChI: InChI=1S/C28H32F2N8O2/c1-15(2)40-19-9-20(29)26(21(30)10-19)23-6-5-18-11-33-28(38(18)36-23)35-24-12-32-8-7-25(24)37-13-16(3)27(22(31)14-37)34-17(4)39/h5-12,15-16,22,27H,13-14,31H2,1-4H3,(H,33,35)(H,34,39)/t16-,22+,27-/m0/s1
• InChIKey: WCWUQCXIMFAKJV-LGHJZYJXSA-N
• XLogP: 3.89
• TPSA: 122.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?

The IUPAC name of N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (CID 90252347) is N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide.

What is the SMILES notation for N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?

The canonical SMILES for N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is CC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC(C)C)cc4F)nn23)C[C@@H]1C.

What is the InChIKey of N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?

The InChIKey is WCWUQCXIMFAKJV-LGHJZYJXSA-N. The full InChI is InChI=1S/C28H32F2N8O2/c1-15(2)40-19-9-20(29)26(21(30)10-19)23-6-5-18-11-33-28(38(18)36-23)35-24-12-32-8-7-25(24)37-13-16(3)27(22(31)14-37)34-17(4)39/h5-12,15-16,22,27H,13-14,31H2,1-4H3,(H,33,35)(H,34,39)/t16-,22+,27-/m0/s1.

What are the key properties of N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?

N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide has a molecular weight of 550.61 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is sourced from PubChem (CID 90252347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).