(3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine

C31H36F2N6O5S — CID 157052683

About (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine

(3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine (PubChem CID 157052683) has the molecular formula C31H36F2N6O5S and a molecular weight of 642.73 g/mol. Its IUPAC name is (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine.

Molecular Properties

• Compound Name: (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine
• PubChem CID: 157052683
• Molecular Formula: C31H36F2N6O5S
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.24
• IUPAC Name: (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine
• SMILES: COC1(c2cc(F)c(-c3ccc4cnc(Cc5cnccc5N5C[C@@H](N)[C@@H](OCCS(C)(=O)=O)[C@@H](C)C5)n4n3)c(F)c2)COC1
• InChI: InChI=1S/C31H36F2N6O5S/c1-19-15-38(16-25(34)30(19)44-8-9-45(3,40)41)27-6-7-35-13-20(27)10-28-36-14-22-4-5-26(37-39(22)28)29-23(32)11-21(12-24(29)33)31(42-2)17-43-18-31/h4-7,11-14,19,25,30H,8-10,15-18,34H2,1-3H3/t19-,25+,30-/m0/s1
• InChIKey: AAJWPGHGCMNQTH-VEVKCIFTSA-N
• XLogP: 2.75
• TPSA: 134.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine?

The IUPAC name of (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine (CID 157052683) is (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine.

What is the SMILES notation for (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine?

The canonical SMILES for (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine is COC1(c2cc(F)c(-c3ccc4cnc(Cc5cnccc5N5C[C@@H](N)[C@@H](OCCS(C)(=O)=O)[C@@H](C)C5)n4n3)c(F)c2)COC1.

What is the InChIKey of (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine?

The InChIKey is AAJWPGHGCMNQTH-VEVKCIFTSA-N. The full InChI is InChI=1S/C31H36F2N6O5S/c1-19-15-38(16-25(34)30(19)44-8-9-45(3,40)41)27-6-7-35-13-20(27)10-28-36-14-22-4-5-26(37-39(22)28)29-23(32)11-21(12-24(29)33)31(42-2)17-43-18-31/h4-7,11-14,19,25,30H,8-10,15-18,34H2,1-3H3/t19-,25+,30-/m0/s1.

What are the key properties of (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine?

(3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine has a molecular weight of 642.73 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-1-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methyl-4-(2-methylsulfonylethoxy)piperidin-3-amine is sourced from PubChem (CID 157052683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).