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-difluorophenol

C27H30F2N6O4S — CID 158097984

IUPAC4-[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-difluorophenol
SMILESC[C@H]1CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(O)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C27H30F2N6O4S/c1-16-14-34(15-22(30)27(16)39-7-8-40(2,37)38)24-5-6-31-12-17(24)9-25-32-13-18-3-4-23(33-35(18)25)26-20(28)10-19(36)11-21(26)29/h3-6,10-13,16,22,27,36H,7-9,14-15,30H2,1-2H3/t16-,22+,27-/m0/s1
InChIKeyFOXABQRZIYAHQZ-LGHJZYJXSA-N
MW572.64 g/mol
LogP2.58
Rot. Bonds8

About 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-difluorophenol

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-difluorophenol (PubChem CID 158097984) has the molecular formula C27H30F2N6O4S and a molecular weight of 572.64 g/mol. Its IUPAC name is 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-difluorophenol.

Molecular Properties

Compound Name4-[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-difluorophenol
PubChem CID158097984
Molecular FormulaC27H30F2N6O4S
Molecular Weight572.64 g/mol
Exact Mass572.20
IUPAC Name4-[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-difluorophenol
SMILESC[C@H]1CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(O)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C27H30F2N6O4S/c1-16-14-34(15-22(30)27(16)39-7-8-40(2,37)38)24-5-6-31-12-17(24)9-25-32-13-18-3-4-23(33-35(18)25)26-20(28)10-19(36)11-21(26)29/h3-6,10-13,16,22,27,36H,7-9,14-15,30H2,1-2H3/t16-,22+,27-/m0/s1
InChIKeyFOXABQRZIYAHQZ-LGHJZYJXSA-N
XLogP2.58
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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-difluorophenol with MolForge

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Related Compounds

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
(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
3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
CID 159954041
(3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine
CID 158569653
4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
CID 146719853
(1R,2S,3S,5R)-5-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-(2-methylsulfonylethoxy)cyclohexan-1-amine
CID 160910222
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
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 159814176
N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide
CID 162202329
3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
CID 159401521
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 158796825
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90251975

Frequently Asked Questions

What is the IUPAC name of 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-difluorophenol?
The IUPAC name of 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-difluorophenol (CID 158097984) is 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-difluorophenol.
What is the SMILES notation for 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-difluorophenol?
The canonical SMILES for 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-difluorophenol is C[C@H]1CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(O)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O.
What is the InChIKey of 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-difluorophenol?
The InChIKey is FOXABQRZIYAHQZ-LGHJZYJXSA-N. The full InChI is InChI=1S/C27H30F2N6O4S/c1-16-14-34(15-22(30)27(16)39-7-8-40(2,37)38)24-5-6-31-12-17(24)9-25-32-13-18-3-4-23(33-35(18)25)26-20(28)10-19(36)11-21(26)29/h3-6,10-13,16,22,27,36H,7-9,14-15,30H2,1-2H3/t16-,22+,27-/m0/s1.
What are the key properties of 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-difluorophenol?
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-difluorophenol has a molecular weight of 572.64 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-difluorophenol is sourced from PubChem (CID 158097984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).