3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol

C28H29F2N5O3 — CID 161458413

About 3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol

3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol (PubChem CID 161458413) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol.

Molecular Properties

• Compound Name: 3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
• PubChem CID: 161458413
• Molecular Formula: C28H29F2N5O3
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: 3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
• SMILES: C[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(O)COC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C28H29F2N5O3/c1-15-6-16(7-23(31)27(15)36)20-4-5-32-11-17(20)8-25-33-12-19-2-3-24(34-35(19)25)26-21(29)9-18(10-22(26)30)28(37)13-38-14-28/h2-5,9-12,15-16,23,27,36-37H,6-8,13-14,31H2,1H3/t15-,16+,23+,27+/m0/s1
• InChIKey: WBLWSGXHLYZWFL-UMNVNHPJSA-N
• XLogP: 3.08
• TPSA: 118.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol (CID 161458413) is 3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol.

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

The canonical SMILES for 3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol is C[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(O)COC5)cc4F)nn23)C[C@@H](N)[C@@H]1O.

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

The InChIKey is WBLWSGXHLYZWFL-UMNVNHPJSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-15-6-16(7-23(31)27(15)36)20-4-5-32-11-17(20)8-25-33-12-19-2-3-24(34-35(19)25)26-21(29)9-18(10-22(26)30)28(37)13-38-14-28/h2-5,9-12,15-16,23,27,36-37H,6-8,13-14,31H2,1H3/t15-,16+,23+,27+/m0/s1.

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

3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol has a molecular weight of 521.57 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol is sourced from PubChem (CID 161458413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).