(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

C30H32F3N5O — CID 159181875

IUPAC(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
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C1
InChIInChI=1S/C30H32F3N5O/c1-18-10-19(12-22(34)11-18)24-4-7-35-16-20(24)13-28-36-17-23-2-3-27(37-38(23)28)29-25(31)14-21(15-26(29)32)30(33)5-8-39-9-6-30/h2-4,7,14-19,22H,5-6,8-13,34H2,1H3/t18-,19+,22-/m0/s1
InChIKeyKMZPYNDYJWCECS-JQVVWYNYSA-N
MW535.61 g/mol
LogP5.87
Rot. Bonds5

About (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

(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 (PubChem CID 159181875) has the molecular formula C30H32F3N5O and a molecular weight of 535.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159181875
Molecular FormulaC30H32F3N5O
Molecular Weight535.61 g/mol
Exact Mass535.26
IUPAC Name(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
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C1
InChIInChI=1S/C30H32F3N5O/c1-18-10-19(12-22(34)11-18)24-4-7-35-16-20(24)13-28-36-17-23-2-3-27(37-38(23)28)29-25(31)14-21(15-26(29)32)30(33)5-8-39-9-6-30/h2-4,7,14-19,22H,5-6,8-13,34H2,1H3/t18-,19+,22-/m0/s1
InChIKeyKMZPYNDYJWCECS-JQVVWYNYSA-N
XLogP5.87
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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,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,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
(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
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
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,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,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252013

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C1.
What is the InChIKey of (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?
The InChIKey is KMZPYNDYJWCECS-JQVVWYNYSA-N. The full InChI is InChI=1S/C30H32F3N5O/c1-18-10-19(12-22(34)11-18)24-4-7-35-16-20(24)13-28-36-17-23-2-3-27(37-38(23)28)29-25(31)14-21(15-26(29)32)30(33)5-8-39-9-6-30/h2-4,7,14-19,22H,5-6,8-13,34H2,1H3/t18-,19+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.61 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159181875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).