(3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine

C25H26F2N6O2S — CID 158569653

IUPAC(3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(S(C)(=O)=O)cc4F)nn23)C1
InChIInChI=1S/C25H26F2N6O2S/c1-15-7-17(28)14-32(13-15)23-5-6-29-11-16(23)8-24-30-12-18-3-4-22(31-33(18)24)25-20(26)9-19(10-21(25)27)36(2,34)35/h3-6,9-12,15,17H,7-8,13-14,28H2,1-2H3/t15-,17+/m1/s1
InChIKeyHRXPPIXFOFVBLM-WBVHZDCISA-N
MW512.59 g/mol
LogP3.24
Rot. Bonds5

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

(3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine (PubChem CID 158569653) has the molecular formula C25H26F2N6O2S and a molecular weight of 512.59 g/mol. Its IUPAC name is (3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine
PubChem CID158569653
Molecular FormulaC25H26F2N6O2S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC Name(3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(S(C)(=O)=O)cc4F)nn23)C1
InChIInChI=1S/C25H26F2N6O2S/c1-15-7-17(28)14-32(13-15)23-5-6-29-11-16(23)8-24-30-12-18-3-4-22(31-33(18)24)25-20(26)9-19(10-21(25)27)36(2,34)35/h3-6,9-12,15,17H,7-8,13-14,28H2,1-2H3/t15-,17+/m1/s1
InChIKeyHRXPPIXFOFVBLM-WBVHZDCISA-N
XLogP3.24
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine with MolForge

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Related Compounds

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
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
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
(1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine
CID 159406959
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
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
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 153174375
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 159815905
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
1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
CID 159594918
N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123456295

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine?
The IUPAC name of (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) is (3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine.
What is the SMILES notation for (3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine?
The canonical SMILES for (3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine is C[C@@H]1C[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(S(C)(=O)=O)cc4F)nn23)C1.
What is the InChIKey of (3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine?
The InChIKey is HRXPPIXFOFVBLM-WBVHZDCISA-N. The full InChI is InChI=1S/C25H26F2N6O2S/c1-15-7-17(28)14-32(13-15)23-5-6-29-11-16(23)8-24-30-12-18-3-4-22(31-33(18)24)25-20(26)9-19(10-21(25)27)36(2,34)35/h3-6,9-12,15,17H,7-8,13-14,28H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine?
(3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine has a molecular weight of 512.59 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine is sourced from PubChem (CID 158569653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).