(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

C28H31F2N5O2 — CID 148703389

IUPAC(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
SMILESCOCc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@H]4C[C@@H](N)[C@H](OC)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C28H31F2N5O2/c1-16-8-18(11-24(31)28(16)37-3)21-6-7-32-13-19(21)12-26-33-14-20-4-5-25(34-35(20)26)27-22(29)9-17(15-36-2)10-23(27)30/h4-7,9-10,13-14,16,18,24,28H,8,11-12,15,31H2,1-3H3/t16-,18+,24+,28+/m0/s1
InChIKeyNVUMSFYPQNEWSS-CTGMQWINSA-N
MW507.59 g/mol
LogP4.66
Rot. Bonds7

About (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

(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 (PubChem CID 148703389) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148703389
Molecular FormulaC28H31F2N5O2
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name(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
SMILESCOCc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@H]4C[C@@H](N)[C@H](OC)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C28H31F2N5O2/c1-16-8-18(11-24(31)28(16)37-3)21-6-7-32-13-19(21)12-26-33-14-20-4-5-25(34-35(20)26)27-22(29)9-17(15-36-2)10-23(27)30/h4-7,9-10,13-14,16,18,24,28H,8,11-12,15,31H2,1-3H3/t16-,18+,24+,28+/m0/s1
InChIKeyNVUMSFYPQNEWSS-CTGMQWINSA-N
XLogP4.66
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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
(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
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
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
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
(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
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
CID 157458505
1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
CID 159594918

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@H]4C[C@@H](N)[C@H](OC)[C@@H](C)C4)n3n2)c(F)c1.
What is the InChIKey of (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?
The InChIKey is NVUMSFYPQNEWSS-CTGMQWINSA-N. The full InChI is InChI=1S/C28H31F2N5O2/c1-16-8-18(11-24(31)28(16)37-3)21-6-7-32-13-19(21)12-26-33-14-20-4-5-25(34-35(20)26)27-22(29)9-17(15-36-2)10-23(27)30/h4-7,9-10,13-14,16,18,24,28H,8,11-12,15,31H2,1-3H3/t16-,18+,24+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 507.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 148703389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).