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

C30H35F2N7O5S — CID 90252147

IUPACN-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESCOC1(c2cc(F)c(-c3ccc4cnc(Nc5cnccc5N5C[C@@H](N)[C@@H](OCCS(C)(=O)=O)[C@@H](C)C5)n4n3)c(F)c2)COC1
InChIInChI=1S/C30H35F2N7O5S/c1-18-14-38(15-23(33)28(18)44-8-9-45(3,40)41)26-6-7-34-13-25(26)36-29-35-12-20-4-5-24(37-39(20)29)27-21(31)10-19(11-22(27)32)30(42-2)16-43-17-30/h4-7,10-13,18,23,28H,8-9,14-17,33H2,1-3H3,(H,35,36)/t18-,23+,28-/m0/s1
InChIKeyPSSTVAHRBGDXKT-YOMAFEOISA-N
MW643.72 g/mol
LogP2.90
Rot. Bonds10

About N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(3-methoxyoxetan-3-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-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (PubChem CID 90252147) has the molecular formula C30H35F2N7O5S and a molecular weight of 643.72 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-(3-methoxyoxetan-3-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-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
PubChem CID90252147
Molecular FormulaC30H35F2N7O5S
Molecular Weight643.72 g/mol
Exact Mass643.24
IUPAC NameN-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESCOC1(c2cc(F)c(-c3ccc4cnc(Nc5cnccc5N5C[C@@H](N)[C@@H](OCCS(C)(=O)=O)[C@@H](C)C5)n4n3)c(F)c2)COC1
InChIInChI=1S/C30H35F2N7O5S/c1-18-14-38(15-23(33)28(18)44-8-9-45(3,40)41)26-6-7-34-13-25(26)36-29-35-12-20-4-5-24(37-39(20)29)27-21(31)10-19(11-22(27)32)30(42-2)16-43-17-30/h4-7,10-13,18,23,28H,8-9,14-17,33H2,1-3H3,(H,35,36)/t18-,23+,28-/m0/s1
InChIKeyPSSTVAHRBGDXKT-YOMAFEOISA-N
XLogP2.90
TPSA146.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(3-methoxyoxetan-3-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-(3-methoxyoxetan-3-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-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (CID 90252147) is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(3-methoxyoxetan-3-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-(3-methoxyoxetan-3-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-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is COC1(c2cc(F)c(-c3ccc4cnc(Nc5cnccc5N5C[C@@H](N)[C@@H](OCCS(C)(=O)=O)[C@@H](C)C5)n4n3)c(F)c2)COC1.
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-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is PSSTVAHRBGDXKT-YOMAFEOISA-N. The full InChI is InChI=1S/C30H35F2N7O5S/c1-18-14-38(15-23(33)28(18)44-8-9-45(3,40)41)26-6-7-34-13-25(26)36-29-35-12-20-4-5-24(37-39(20)29)27-21(31)10-19(11-22(27)32)30(42-2)16-43-17-30/h4-7,10-13,18,23,28H,8-9,14-17,33H2,1-3H3,(H,35,36)/t18-,23+,28-/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-(3-methoxyoxetan-3-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-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 643.72 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 90252147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).