cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine

C28H31F2N5O — CID 159942988

IUPACcis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine
SMILESCC(C)OCc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@@H]4CCC[C@H](N)C4)n3n2)c(F)c1
InChIInChI=1S/C28H31F2N5O/c1-17(2)36-16-18-10-24(29)28(25(30)11-18)26-7-6-22-15-33-27(35(22)34-26)13-20-14-32-9-8-23(20)19-4-3-5-21(31)12-19/h6-11,14-15,17,19,21H,3-5,12-13,16,31H2,1-2H3/t19-,21+/m1/s1
InChIKeyOBCYEJISUVAROC-CTNGQTDRSA-N
MW491.59 g/mol
LogP5.57
Rot. Bonds7

About cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine

cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine (PubChem CID 159942988) has the molecular formula C28H31F2N5O and a molecular weight of 491.59 g/mol. Its IUPAC name is cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine
PubChem CID159942988
Molecular FormulaC28H31F2N5O
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Namecis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine
SMILESCC(C)OCc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@@H]4CCC[C@H](N)C4)n3n2)c(F)c1
InChIInChI=1S/C28H31F2N5O/c1-17(2)36-16-18-10-24(29)28(25(30)11-18)26-7-6-22-15-33-27(35(22)34-26)13-20-14-32-9-8-23(20)19-4-3-5-21(31)12-19/h6-11,14-15,17,19,21H,3-5,12-13,16,31H2,1-2H3/t19-,21+/m1/s1
InChIKeyOBCYEJISUVAROC-CTNGQTDRSA-N
XLogP5.57
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine with MolForge

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Related Compounds

(2R,3S,5R)-5-(9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127050761
(2R,3S,5R)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127051045
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine
CID 127052289
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10195479
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-4-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440830
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007275
[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate
CID 167175655
2H-Pyran-3-amine, 5-(2-cyclopropyl-6H-pyrrolo[3,4-d]pyrimidin-6-yl)tetrahydro-2-(2,4,5-trifluorophenyl)-, (2R,3S,5R)-
CID 72188906
[4-[4-(Pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methanol
CID 118711860
[4-[6-[(3-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 122179543
(2R,3S,5S)-5-(9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127048876
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
CID 127050762

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine (CID 159942988) is cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine is CC(C)OCc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@@H]4CCC[C@H](N)C4)n3n2)c(F)c1.
What is the InChIKey of cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine?
The InChIKey is OBCYEJISUVAROC-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H31F2N5O/c1-17(2)36-16-18-10-24(29)28(25(30)11-18)26-7-6-22-15-33-27(35(22)34-26)13-20-14-32-9-8-23(20)19-4-3-5-21(31)12-19/h6-11,14-15,17,19,21H,3-5,12-13,16,31H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine?
cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine has a molecular weight of 491.59 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]cyclohexan-1-amine is sourced from PubChem (CID 159942988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).