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

C32H33F2N7O — CID 158354135

IUPAC2-[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
SMILESC[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C(C)(C)C#N)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
InChIInChI=1S/C32H33F2N7O/c1-19-11-20(12-27(37)31(19)42-10-4-8-35)24-7-9-38-16-21(24)13-29-39-17-23-5-6-28(40-41(23)29)30-25(33)14-22(15-26(30)34)32(2,3)18-36/h5-7,9,14-17,19-20,27,31H,4,10-13,37H2,1-3H3/t19-,20+,27+,31-/m0/s1
InChIKeyGSRCRUAGBTYVRW-WZGQREQISA-N
MW569.66 g/mol
LogP5.60
Rot. Bonds8

About 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

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 (PubChem CID 158354135) has the molecular formula C32H33F2N7O and a molecular weight of 569.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158354135
Molecular FormulaC32H33F2N7O
Molecular Weight569.66 g/mol
Exact Mass569.27
IUPAC Name2-[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
SMILESC[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C(C)(C)C#N)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
InChIInChI=1S/C32H33F2N7O/c1-19-11-20(12-27(37)31(19)42-10-4-8-35)24-7-9-38-16-21(24)13-29-39-17-23-5-6-28(40-41(23)29)30-25(33)14-22(15-26(30)34)32(2,3)18-36/h5-7,9,14-17,19-20,27,31H,4,10-13,37H2,1-3H3/t19-,20+,27+,31-/m0/s1
InChIKeyGSRCRUAGBTYVRW-WZGQREQISA-N
XLogP5.60
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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,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
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 160817563
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,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
3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile
CID 123911702
3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile
CID 123987997
3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
CID 159954041
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C(C)(C)C#N)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N.
What is the InChIKey of 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?
The InChIKey is GSRCRUAGBTYVRW-WZGQREQISA-N. The full InChI is InChI=1S/C32H33F2N7O/c1-19-11-20(12-27(37)31(19)42-10-4-8-35)24-7-9-38-16-21(24)13-29-39-17-23-5-6-28(40-41(23)29)30-25(33)14-22(15-26(30)34)32(2,3)18-36/h5-7,9,14-17,19-20,27,31H,4,10-13,37H2,1-3H3/t19-,20+,27+,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 569.66 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158354135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).