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

C30H34F2N6O3S — CID 118535043

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1S(C)(=O)=O
InChIInChI=1S/C30H34F2N6O3S/c1-17-11-20(14-25(33)29(17)42(2,39)40)22-5-8-34-16-27(22)36-30-35-15-21-3-4-26(37-38(21)30)28-23(31)12-19(13-24(28)32)18-6-9-41-10-7-18/h3-5,8,12-13,15-18,20,25,29H,6-7,9-11,14,33H2,1-2H3,(H,35,36)/t17-,20+,25+,29-/m0/s1
InChIKeyAJFDHJNVIQVXGJ-UVPAAWPQSA-N
MW596.70 g/mol
LogP4.96
Rot. Bonds6

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

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (PubChem CID 118535043) has the molecular formula C30H34F2N6O3S and a molecular weight of 596.70 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
PubChem CID118535043
Molecular FormulaC30H34F2N6O3S
Molecular Weight596.70 g/mol
Exact Mass596.24
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1S(C)(=O)=O
InChIInChI=1S/C30H34F2N6O3S/c1-17-11-20(14-25(33)29(17)42(2,39)40)22-5-8-34-16-27(22)36-30-35-15-21-3-4-26(37-38(21)30)28-23(31)12-19(13-24(28)32)18-6-9-41-10-7-18/h3-5,8,12-13,15-18,20,25,29H,6-7,9-11,14,33H2,1-2H3,(H,35,36)/t17-,20+,25+,29-/m0/s1
InChIKeyAJFDHJNVIQVXGJ-UVPAAWPQSA-N
XLogP4.96
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.70
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-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-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (CID 118535043) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-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-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is C[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1S(C)(=O)=O.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is AJFDHJNVIQVXGJ-UVPAAWPQSA-N. The full InChI is InChI=1S/C30H34F2N6O3S/c1-17-11-20(14-25(33)29(17)42(2,39)40)22-5-8-34-16-27(22)36-30-35-15-21-3-4-26(37-38(21)30)28-23(31)12-19(13-24(28)32)18-6-9-41-10-7-18/h3-5,8,12-13,15-18,20,25,29H,6-7,9-11,14,33H2,1-2H3,(H,35,36)/t17-,20+,25+,29-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 596.70 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 118535043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).