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

C27H29F2N7O — CID 159054197

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

N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (PubChem CID 159054197) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
• PubChem CID: 159054197
• Molecular Formula: C27H29F2N7O
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
• SMILES: CC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C)cc4F)nn23)C[C@@H]1C
• InChI: InChI=1S/C27H29F2N7O/c1-15-8-20(28)26(21(29)9-15)23-5-4-19-12-32-25(36(19)34-23)10-18-11-31-7-6-24(18)35-13-16(2)27(22(30)14-35)33-17(3)37/h4-9,11-12,16,22,27H,10,13-14,30H2,1-3H3,(H,33,37)/t16-,22+,27-/m0/s1
• InChIKey: JXQOOCJTKRGODR-LGHJZYJXSA-N
• XLogP: 3.26
• TPSA: 101.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (CID 159054197) is N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-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-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?

The canonical SMILES for N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is CC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(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-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?

The InChIKey is JXQOOCJTKRGODR-LGHJZYJXSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-15-8-20(28)26(21(29)9-15)23-5-4-19-12-32-25(36(19)34-23)10-18-11-31-7-6-24(18)35-13-16(2)27(22(30)14-35)33-17(3)37/h4-9,11-12,16,22,27H,10,13-14,30H2,1-3H3,(H,33,37)/t16-,22+,27-/m0/s1.

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

N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide has a molecular weight of 505.57 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is sourced from PubChem (CID 159054197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).