(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol

C28H29F2N5O2 — CID 158198551

About (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol

(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol (PubChem CID 158198551) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol
• PubChem CID: 158198551
• Molecular Formula: C28H29F2N5O2
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.23
• IUPAC Name: (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol
• SMILES: C[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5COC5)cc4F)nn23)C[C@@H](N)[C@H]1O
• InChI: InChI=1S/C28H29F2N5O2/c1-15-6-17(9-24(31)28(15)36)21-4-5-32-11-18(21)10-26-33-12-20-2-3-25(34-35(20)26)27-22(29)7-16(8-23(27)30)19-13-37-14-19/h2-5,7-8,11-12,15,17,19,24,28,36H,6,9-10,13-14,31H2,1H3/t15-,17+,24+,28-/m0/s1
• InChIKey: GAQKJAQXAGPIAW-XJVRTJQLSA-N
• XLogP: 3.98
• TPSA: 98.56 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	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol?

The IUPAC name of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol (CID 158198551) is (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol.

What is the SMILES notation for (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol?

The canonical SMILES for (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol is C[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5COC5)cc4F)nn23)C[C@@H](N)[C@H]1O.

What is the InChIKey of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol?

The InChIKey is GAQKJAQXAGPIAW-XJVRTJQLSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-15-6-17(9-24(31)28(15)36)21-4-5-32-11-18(21)10-26-33-12-20-2-3-25(34-35(20)26)27-22(29)7-16(8-23(27)30)19-13-37-14-19/h2-5,7-8,11-12,15,17,19,24,28,36H,6,9-10,13-14,31H2,1H3/t15-,17+,24+,28-/m0/s1.

What are the key properties of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol?

(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol has a molecular weight of 505.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol is sourced from PubChem (CID 158198551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).