(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

C31H34F3N5O3S — CID 148829845

IUPAC(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
SMILESC[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1S(C)(=O)=O
InChIInChI=1S/C31H34F3N5O3S/c1-18-11-19(12-26(35)30(18)43(2,40)41)23-5-8-36-16-20(23)13-28-37-17-22-3-4-27(38-39(22)28)29-24(32)14-21(15-25(29)33)31(34)6-9-42-10-7-31/h3-5,8,14-19,26,30H,6-7,9-13,35H2,1-2H3/t18-,19+,26+,30-/m0/s1
InChIKeyOTLONLBTXGXQNJ-ZUCHJQTPSA-N
MW613.71 g/mol
LogP4.89
Rot. Bonds6

About (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

(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 (PubChem CID 148829845) has the molecular formula C31H34F3N5O3S and a molecular weight of 613.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148829845
Molecular FormulaC31H34F3N5O3S
Molecular Weight613.71 g/mol
Exact Mass613.23
IUPAC Name(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
SMILESC[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1S(C)(=O)=O
InChIInChI=1S/C31H34F3N5O3S/c1-18-11-19(12-26(35)30(18)43(2,40)41)23-5-8-36-16-20(23)13-28-37-17-22-3-4-27(38-39(22)28)29-24(32)14-21(15-25(29)33)31(34)6-9-42-10-7-31/h3-5,8,14-19,26,30H,6-7,9-13,35H2,1-2H3/t18-,19+,26+,30-/m0/s1
InChIKeyOTLONLBTXGXQNJ-ZUCHJQTPSA-N
XLogP4.89
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(1S,3R,5S)-3-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylcyclohexan-1-amine
CID 159181875
(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,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
4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol
CID 90252589
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
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
(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-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine
CID 158572433
4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol
CID 159143721
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 158286667
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1S(C)(=O)=O.
What is the InChIKey of (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?
The InChIKey is OTLONLBTXGXQNJ-ZUCHJQTPSA-N. The full InChI is InChI=1S/C31H34F3N5O3S/c1-18-11-19(12-26(35)30(18)43(2,40)41)23-5-8-36-16-20(23)13-28-37-17-22-3-4-27(38-39(22)28)29-24(32)14-21(15-25(29)33)31(34)6-9-42-10-7-31/h3-5,8,14-19,26,30H,6-7,9-13,35H2,1-2H3/t18-,19+,26+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 613.71 g/mol, XLogP of 4.89, 6 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-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 148829845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).