3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile

C25H25F2N3O4 — CID 167675422

IUPAC3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile
SMILESCOc1cc(-c2cnc3cc(OCC(C)(C)C#N)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
InChIInChI=1S/C25H25F2N3O4/c1-25(2,13-28)14-33-17-6-7-30-18(12-29-22(30)11-17)16-9-20(32-3)23(19(31)8-15-4-5-15)21(10-16)34-24(26)27/h6-7,9-12,15,24H,4-5,8,14H2,1-3H3
InChIKeyUSXLLGBKIYSTAV-UHFFFAOYSA-N
MW469.49 g/mol
LogP5.52
Rot. Bonds10

About 3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile

3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile (PubChem CID 167675422) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile
PubChem CID167675422
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile
SMILESCOc1cc(-c2cnc3cc(OCC(C)(C)C#N)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
InChIInChI=1S/C25H25F2N3O4/c1-25(2,13-28)14-33-17-6-7-30-18(12-29-22(30)11-17)16-9-20(32-3)23(19(31)8-15-4-5-15)21(10-16)34-24(26)27/h6-7,9-12,15,24H,4-5,8,14H2,1-3H3
InChIKeyUSXLLGBKIYSTAV-UHFFFAOYSA-N
XLogP5.52
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate
CID 167642854
1-[4-[7-[(3-aminocyclobutyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone
CID 167708674
2-cyclopropyl-1-[4-[7-[2-(3,3-difluorocyclobutyl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone
CID 167569924
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[2-(2-hydroxyethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167703173
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-(2-isocyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167663154
3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidin-1-yl]propanenitrile
CID 167657483
2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-(oxolan-3-ylmethoxy)imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
CID 167561365
2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-(1,3-oxazol-4-ylmethoxy)imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
CID 167587421
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[2-(dimethylamino)butoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167613118
tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
CID 167665412
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 3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile (CID 167675422) is 3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile is COc1cc(-c2cnc3cc(OCC(C)(C)C#N)ccn23)cc(OC(F)F)c1C(=O)CC1CC1.
What is the InChIKey of 3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile?
The InChIKey is USXLLGBKIYSTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-25(2,13-28)14-33-17-6-7-30-18(12-29-22(30)11-17)16-9-20(32-3)23(19(31)8-15-4-5-15)21(10-16)34-24(26)27/h6-7,9-12,15,24H,4-5,8,14H2,1-3H3.
What are the key properties of 3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile?
3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile has a molecular weight of 469.49 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 167675422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).