methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate

C25H23F2N3O5 — CID 167642854

IUPACmethyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate
SMILESCOC(=O)C(C)(C#N)c1ccn2c(-c3cc(OC)c(C(=O)CC4CC4)c(OC(F)F)c3)cnc2c1
InChIInChI=1S/C25H23F2N3O5/c1-25(13-28,23(32)34-3)16-6-7-30-17(12-29-21(30)11-16)15-9-19(33-2)22(18(31)8-14-4-5-14)20(10-15)35-24(26)27/h6-7,9-12,14,24H,4-5,8H2,1-3H3
InChIKeyPKLDSURDMLTSDH-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.55
Rot. Bonds9

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

methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate (PubChem CID 167642854) has the molecular formula C25H23F2N3O5 and a molecular weight of 483.47 g/mol. Its IUPAC name is methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate
PubChem CID167642854
Molecular FormulaC25H23F2N3O5
Molecular Weight483.47 g/mol
Exact Mass483.16
IUPAC Namemethyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate
SMILESCOC(=O)C(C)(C#N)c1ccn2c(-c3cc(OC)c(C(=O)CC4CC4)c(OC(F)F)c3)cnc2c1
InChIInChI=1S/C25H23F2N3O5/c1-25(13-28,23(32)34-3)16-6-7-30-17(12-29-21(30)11-16)15-9-19(33-2)22(18(31)8-14-4-5-14)20(10-15)35-24(26)27/h6-7,9-12,14,24H,4-5,8H2,1-3H3
InChIKeyPKLDSURDMLTSDH-UHFFFAOYSA-N
XLogP4.55
TPSA102.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone
CID 167621196
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-[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
2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-(3-methoxypentan-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
CID 167688915
2-[3-[4-(3-cyclopropylbutanoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanenitrile
CID 167627656
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-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167591166
4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-(difluoromethoxy)-6-methoxybenzamide
CID 155349441
1-[4-[7-(2-aminopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone;2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpropanamide;2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-(2-isocyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167663153
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 methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate?
The IUPAC name of methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate (CID 167642854) is methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate.
What is the SMILES notation for methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate?
The canonical SMILES for methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate is COC(=O)C(C)(C#N)c1ccn2c(-c3cc(OC)c(C(=O)CC4CC4)c(OC(F)F)c3)cnc2c1.
What is the InChIKey of methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate?
The InChIKey is PKLDSURDMLTSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O5/c1-25(13-28,23(32)34-3)16-6-7-30-17(12-29-21(30)11-16)15-9-19(33-2)22(18(31)8-14-4-5-14)20(10-15)35-24(26)27/h6-7,9-12,14,24H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate?
methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate has a molecular weight of 483.47 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]propanoate is sourced from PubChem (CID 167642854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).