2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile

C23H21F3N4O3 — CID 167640711

IUPAC2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile
SMILESCOc1cc(-c2cnc3cc(C(C)(C)C#N)cnn23)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F
InChIInChI=1S/C23H21F3N4O3/c1-23(2,11-27)14-8-20-28-10-16(30(20)29-9-14)13-6-18(32-3)21(19(7-13)33-22(25)26)17(31)5-12-4-15(12)24/h6-10,12,15,22H,4-5H2,1-3H3/t12-,15-/m0/s1
InChIKeyPCYAPFPMZDHSGW-WFASDCNBSA-N
MW458.44 g/mol
LogP4.74
Rot. Bonds8

About 2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile

2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile (PubChem CID 167640711) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile
PubChem CID167640711
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile
SMILESCOc1cc(-c2cnc3cc(C(C)(C)C#N)cnn23)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F
InChIInChI=1S/C23H21F3N4O3/c1-23(2,11-27)14-8-20-28-10-16(30(20)29-9-14)13-6-18(32-3)21(19(7-13)33-22(25)26)17(31)5-12-4-15(12)24/h6-10,12,15,22H,4-5H2,1-3H3/t12-,15-/m0/s1
InChIKeyPCYAPFPMZDHSGW-WFASDCNBSA-N
XLogP4.74
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(difluoromethoxy)-4-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone
CID 167626094
2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile
CID 167627656
4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid
CID 155349483
4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-(difluoromethoxy)-6-methoxybenzamide
CID 155349441
methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate
CID 167642854
2-[3-[3-(difluoromethoxy)-5-methoxy-4-(3-methoxyazetidine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile
CID 155340552
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-(2-isocyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167663154
3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile
CID 167675422
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(7-methoxyimidazo[1,2-b]pyridazin-3-yl)benzamide;fluoromethane
CID 155727755
1-[4-[7-(1-amino-2-methylpropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone
CID 167631997
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-(2-hydroxybutan-2-yl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167584400
2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone
CID 167621196

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile (CID 167640711) is 2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile is COc1cc(-c2cnc3cc(C(C)(C)C#N)cnn23)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F.
What is the InChIKey of 2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile?
The InChIKey is PCYAPFPMZDHSGW-WFASDCNBSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-23(2,11-27)14-8-20-28-10-16(30(20)29-9-14)13-6-18(32-3)21(19(7-13)33-22(25)26)17(31)5-12-4-15(12)24/h6-10,12,15,22H,4-5H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of 2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile?
2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile has a molecular weight of 458.44 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylpropanenitrile is sourced from PubChem (CID 167640711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).