(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol

C28H31F2N5O3 — CID 162071110

IUPAC(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol
SMILESC[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OCCO)cc4F)nn23)C[C@@H](N)[C@]1(C)O
InChIInChI=1S/C28H31F2N5O3/c1-16-9-17(10-25(31)28(16,2)37)21-5-6-32-14-18(21)11-26-33-15-19-3-4-24(34-35(19)26)27-22(29)12-20(13-23(27)30)38-8-7-36/h3-6,12-17,25,36-37H,7-11,31H2,1-2H3/t16-,17+,25+,28+/m0/s1
InChIKeyZBCAMRXZKPZRCW-RSOOOTTCSA-N
MW523.58 g/mol
LogP3.62
Rot. Bonds7

About (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol

(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol (PubChem CID 162071110) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol
PubChem CID162071110
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol
SMILESC[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OCCO)cc4F)nn23)C[C@@H](N)[C@]1(C)O
InChIInChI=1S/C28H31F2N5O3/c1-16-9-17(10-25(31)28(16,2)37)21-5-6-32-14-18(21)11-26-33-15-19-3-4-24(34-35(19)26)27-22(29)12-20(13-23(27)30)38-8-7-36/h3-6,12-17,25,36-37H,7-11,31H2,1-2H3/t16-,17+,25+,28+/m0/s1
InChIKeyZBCAMRXZKPZRCW-RSOOOTTCSA-N
XLogP3.62
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

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
2-amino-4-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol
CID 123385541
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
(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,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
(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,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine
CID 159520499
(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
(1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol
CID 90252290
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 159814176
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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol?
The IUPAC name of (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol (CID 162071110) is (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol is C[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OCCO)cc4F)nn23)C[C@@H](N)[C@]1(C)O.
What is the InChIKey of (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol?
The InChIKey is ZBCAMRXZKPZRCW-RSOOOTTCSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-16-9-17(10-25(31)28(16,2)37)21-5-6-32-14-18(21)11-26-33-15-19-3-4-24(34-35(19)26)27-22(29)12-20(13-23(27)30)38-8-7-36/h3-6,12-17,25,36-37H,7-11,31H2,1-2H3/t16-,17+,25+,28+/m0/s1.
What are the key properties of (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol?
(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol has a molecular weight of 523.58 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol is sourced from PubChem (CID 162071110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).