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

C29H33F2N5O3S — CID 159406959

IUPAC(1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine
SMILESCC(C)Oc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@H]4C[C@@H](N)[C@H](S(C)(=O)=O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C29H33F2N5O3S/c1-16(2)39-21-12-23(30)28(24(31)13-21)26-6-5-20-15-34-27(36(20)35-26)11-19-14-33-8-7-22(19)18-9-17(3)29(25(32)10-18)40(4,37)38/h5-8,12-18,25,29H,9-11,32H2,1-4H3/t17-,18+,25+,29+/m0/s1
InChIKeyLOBTUCILAJULAT-OUXIUSEWSA-N
MW569.68 g/mol
LogP4.70
Rot. Bonds7

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

(1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine (PubChem CID 159406959) has the molecular formula C29H33F2N5O3S and a molecular weight of 569.68 g/mol. Its IUPAC name is (1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Name(1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine
PubChem CID159406959
Molecular FormulaC29H33F2N5O3S
Molecular Weight569.68 g/mol
Exact Mass569.23
IUPAC Name(1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine
SMILESCC(C)Oc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@H]4C[C@@H](N)[C@H](S(C)(=O)=O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C29H33F2N5O3S/c1-16(2)39-21-12-23(30)28(24(31)13-21)26-6-5-20-15-34-27(36(20)35-26)11-19-14-33-8-7-22(19)18-9-17(3)29(25(32)10-18)40(4,37)38/h5-8,12-18,25,29H,9-11,32H2,1-4H3/t17-,18+,25+,29+/m0/s1
InChIKeyLOBTUCILAJULAT-OUXIUSEWSA-N
XLogP4.70
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(1R,2S,3S,5R)-5-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine
CID 148829845
(1R,2S,3S,5R)-5-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-(2-methylsulfonylethoxy)cyclohexan-1-amine
CID 160910222
(1R,2R,3S,5R)-5-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-2-methoxy-3-methylcyclohexan-1-amine
CID 148703389
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252050
(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 158198551
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 158685648
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine
CID 90252598
1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol
CID 157202049
3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
CID 161458413
(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 158675171
1-[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclobutan-1-ol
CID 157389078
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 162249439

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine?
The IUPAC name of (1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine (CID 159406959) is (1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for (1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for (1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine is CC(C)Oc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@H]4C[C@@H](N)[C@H](S(C)(=O)=O)[C@@H](C)C4)n3n2)c(F)c1.
What is the InChIKey of (1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine?
The InChIKey is LOBTUCILAJULAT-OUXIUSEWSA-N. The full InChI is InChI=1S/C29H33F2N5O3S/c1-16(2)39-21-12-23(30)28(24(31)13-21)26-6-5-20-15-34-27(36(20)35-26)11-19-14-33-8-7-22(19)18-9-17(3)29(25(32)10-18)40(4,37)38/h5-8,12-18,25,29H,9-11,32H2,1-4H3/t17-,18+,25+,29+/m0/s1.
What are the key properties of (1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine?
(1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine has a molecular weight of 569.68 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-5-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 159406959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).