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

C30H34F2N6O5S — CID 147873890

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

3-[4-[7-[[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol (PubChem CID 147873890) has the molecular formula C30H34F2N6O5S and a molecular weight of 628.70 g/mol. Its IUPAC name is 3-[4-[7-[[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol.

Molecular Properties

• Compound Name: 3-[4-[7-[[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
• PubChem CID: 147873890
• Molecular Formula: C30H34F2N6O5S
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.23
• IUPAC Name: 3-[4-[7-[[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
• SMILES: C[C@H]1CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(O)COC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
• InChI: InChI=1S/C30H34F2N6O5S/c1-18-14-37(15-24(33)29(18)43-7-8-44(2,40)41)26-5-6-34-12-19(26)9-27-35-13-21-3-4-25(36-38(21)27)28-22(31)10-20(11-23(28)32)30(39)16-42-17-30/h3-6,10-13,18,24,29,39H,7-9,14-17,33H2,1-2H3/t18-,24+,29-/m0/s1
• InChIKey: HZDDZHYTCMQFRH-SUADDWRTSA-N
• XLogP: 2.09
• TPSA: 145.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[4-[7-[[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol (CID 147873890) is 3-[4-[7-[[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-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-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol?

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

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

The InChIKey is HZDDZHYTCMQFRH-SUADDWRTSA-N. The full InChI is InChI=1S/C30H34F2N6O5S/c1-18-14-37(15-24(33)29(18)43-7-8-44(2,40)41)26-5-6-34-12-19(26)9-27-35-13-21-3-4-25(36-38(21)27)28-22(31)10-20(11-23(28)32)30(39)16-42-17-30/h3-6,10-13,18,24,29,39H,7-9,14-17,33H2,1-2H3/t18-,24+,29-/m0/s1.

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

3-[4-[7-[[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol has a molecular weight of 628.70 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-[[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol is sourced from PubChem (CID 147873890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).