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

C31H37F2N7O4S — CID 118535100

IUPACN-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C31H37F2N7O4S/c1-19-17-39(18-25(34)30(19)44-11-12-45(2,41)42)28-5-8-35-16-27(28)37-31-36-15-22-3-4-26(38-40(22)31)29-23(32)13-21(14-24(29)33)20-6-9-43-10-7-20/h3-5,8,13-16,19-20,25,30H,6-7,9-12,17-18,34H2,1-2H3,(H,36,37)/t19-,25+,30-/m0/s1
InChIKeyUNFVJLGWWRUPPQ-VEVKCIFTSA-N
MW641.75 g/mol
LogP3.92
Rot. Bonds9

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

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (PubChem CID 118535100) has the molecular formula C31H37F2N7O4S and a molecular weight of 641.75 g/mol. Its IUPAC name is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
PubChem CID118535100
Molecular FormulaC31H37F2N7O4S
Molecular Weight641.75 g/mol
Exact Mass641.26
IUPAC NameN-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C31H37F2N7O4S/c1-19-17-39(18-25(34)30(19)44-11-12-45(2,41)42)28-5-8-35-16-27(28)37-31-36-15-22-3-4-26(38-40(22)31)29-23(32)13-21(14-24(29)33)20-6-9-43-10-7-20/h3-5,8,13-16,19-20,25,30H,6-7,9-12,17-18,34H2,1-2H3,(H,36,37)/t19-,25+,30-/m0/s1
InChIKeyUNFVJLGWWRUPPQ-VEVKCIFTSA-N
XLogP3.92
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (CID 118535100) is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O.
What is the InChIKey of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is UNFVJLGWWRUPPQ-VEVKCIFTSA-N. The full InChI is InChI=1S/C31H37F2N7O4S/c1-19-17-39(18-25(34)30(19)44-11-12-45(2,41)42)28-5-8-35-16-27(28)37-31-36-15-22-3-4-26(38-40(22)31)29-23(32)13-21(14-24(29)33)20-6-9-43-10-7-20/h3-5,8,13-16,19-20,25,30H,6-7,9-12,17-18,34H2,1-2H3,(H,36,37)/t19-,25+,30-/m0/s1.
What are the key properties of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 641.75 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 118535100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).