(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

C28H31F2N5O3S — CID 160910222

IUPAC(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
SMILESC[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C28H31F2N5O3S/c1-17-12-18(13-24(31)28(17)38-10-11-39(2,36)37)21-8-9-32-15-19(21)14-26-33-16-20-6-7-25(34-35(20)26)27-22(29)4-3-5-23(27)30/h3-9,15-18,24,28H,10-14,31H2,1-2H3/t17-,18+,24+,28-/m0/s1
InChIKeySQRHGFLZGVWQLM-SEHDDTEPSA-N
MW555.65 g/mol
LogP3.93
Rot. Bonds8

About (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

(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 (PubChem CID 160910222) has the molecular formula C28H31F2N5O3S and a molecular weight of 555.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160910222
Molecular FormulaC28H31F2N5O3S
Molecular Weight555.65 g/mol
Exact Mass555.21
IUPAC Name(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
SMILESC[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C28H31F2N5O3S/c1-17-12-18(13-24(31)28(17)38-10-11-39(2,36)37)21-8-9-32-15-19(21)14-26-33-16-20-6-7-25(34-35(20)26)27-22(29)4-3-5-23(27)30/h3-9,15-18,24,28H,10-14,31H2,1-2H3/t17-,18+,24+,28-/m0/s1
InChIKeySQRHGFLZGVWQLM-SEHDDTEPSA-N
XLogP3.93
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine
CID 123755248
(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
(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
2-[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile
CID 158354135
4-[7-[[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenol
CID 158097984
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
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
(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
N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(3-fluorooxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123766275
(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
3-[4-[7-[[4-[(3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)piperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
CID 147873890

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O.
What is the InChIKey of (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?
The InChIKey is SQRHGFLZGVWQLM-SEHDDTEPSA-N. The full InChI is InChI=1S/C28H31F2N5O3S/c1-17-12-18(13-24(31)28(17)38-10-11-39(2,36)37)21-8-9-32-15-19(21)14-26-33-16-20-6-7-25(34-35(20)26)27-22(29)4-3-5-23(27)30/h3-9,15-18,24,28H,10-14,31H2,1-2H3/t17-,18+,24+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.65 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160910222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).