2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile

C26H27F2N3O3 — CID 167627656

IUPAC2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile
SMILESCOc1cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc(OC(F)F)c1C(=O)CC(C)C1CC1
InChIInChI=1S/C26H27F2N3O3/c1-15(16-5-6-16)9-20(32)24-21(33-4)10-17(11-22(24)34-25(27)28)19-13-30-23-12-18(7-8-31(19)23)26(2,3)14-29/h7-8,10-13,15-16,25H,5-6,9H2,1-4H3
InChIKeyNIKCYHSTNOJIHG-UHFFFAOYSA-N
MW467.52 g/mol
LogP6.03
Rot. Bonds9

About 2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile

2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile (PubChem CID 167627656) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile
PubChem CID167627656
Molecular FormulaC26H27F2N3O3
Molecular Weight467.52 g/mol
Exact Mass467.20
IUPAC Name2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile
SMILESCOc1cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc(OC(F)F)c1C(=O)CC(C)C1CC1
InChIInChI=1S/C26H27F2N3O3/c1-15(16-5-6-16)9-20(32)24-21(33-4)10-17(11-22(24)34-25(27)28)19-13-30-23-12-18(7-8-31(19)23)26(2,3)14-29/h7-8,10-13,15-16,25H,5-6,9H2,1-4H3
InChIKeyNIKCYHSTNOJIHG-UHFFFAOYSA-N
XLogP6.03
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid
CID 155349483
2-[3-[3-(difluoromethoxy)-5-methoxy-4-(3-methoxyazetidine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile
CID 155340552
4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-(difluoromethoxy)-6-methoxybenzamide
CID 155349441
4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-N-(1,1-difluoropropan-2-yl)-6-methoxybenzamide
CID 155727448
methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate
CID 167642854
2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone
CID 167621196
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-(2-hydroxybutan-2-yl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167584400
2-[3-[4-(4-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-hydroxy-2-methylpropanenitrile
CID 155349593
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-(2-isocyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167663154
1-[4-[7-(1-amino-2-methylpropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone
CID 167631997
3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile
CID 167675422
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile (CID 167627656) is 2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile is COc1cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc(OC(F)F)c1C(=O)CC(C)C1CC1.
What is the InChIKey of 2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile?
The InChIKey is NIKCYHSTNOJIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3/c1-15(16-5-6-16)9-20(32)24-21(33-4)10-17(11-22(24)34-25(27)28)19-13-30-23-12-18(7-8-31(19)23)26(2,3)14-29/h7-8,10-13,15-16,25H,5-6,9H2,1-4H3.
What are the key properties of 2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile?
2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile has a molecular weight of 467.52 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile is sourced from PubChem (CID 167627656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).