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

C31H36F3N7O4S — CID 90251971

IUPACN-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C31H36F3N7O4S/c1-19-17-40(18-24(35)29(19)45-11-12-46(2,42)43)27-5-8-36-16-26(27)38-30-37-15-21-3-4-25(39-41(21)30)28-22(32)13-20(14-23(28)33)31(34)6-9-44-10-7-31/h3-5,8,13-16,19,24,29H,6-7,9-12,17-18,35H2,1-2H3,(H,37,38)/t19-,24+,29-/m0/s1
InChIKeyJELANDLMGGYDEU-OVGHYBAFSA-N
MW659.74 g/mol
LogP4.00
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-(4-fluorooxan-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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (PubChem CID 90251971) has the molecular formula C31H36F3N7O4S and a molecular weight of 659.74 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-(4-fluorooxan-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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
PubChem CID90251971
Molecular FormulaC31H36F3N7O4S
Molecular Weight659.74 g/mol
Exact Mass659.25
IUPAC NameN-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C31H36F3N7O4S/c1-19-17-40(18-24(35)29(19)45-11-12-46(2,42)43)27-5-8-36-16-26(27)38-30-37-15-21-3-4-25(39-41(21)30)28-22(32)13-20(14-23(28)33)31(34)6-9-44-10-7-31/h3-5,8,13-16,19,24,29H,6-7,9-12,17-18,35H2,1-2H3,(H,37,38)/t19-,24+,29-/m0/s1
InChIKeyJELANDLMGGYDEU-OVGHYBAFSA-N
XLogP4.00
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 54.00
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-(4-fluorooxan-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-(4-fluorooxan-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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (CID 90251971) is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-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-(4-fluorooxan-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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is JELANDLMGGYDEU-OVGHYBAFSA-N. The full InChI is InChI=1S/C31H36F3N7O4S/c1-19-17-40(18-24(35)29(19)45-11-12-46(2,42)43)27-5-8-36-16-26(27)38-30-37-15-21-3-4-25(39-41(21)30)28-22(32)13-20(14-23(28)33)31(34)6-9-44-10-7-31/h3-5,8,13-16,19,24,29H,6-7,9-12,17-18,35H2,1-2H3,(H,37,38)/t19-,24+,29-/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-(4-fluorooxan-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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 659.74 g/mol, XLogP of 4.00, 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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 90251971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).