methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate

C26H25F3N4O5 — CID 159801814

IUPACmethyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1cc(-c2ccn3c(-c4cc(OC)c(C(=O)CCC(F)(F)F)c(OC)c4)cnc3c2)cn1
InChIInChI=1S/C26H25F3N4O5/c1-15(25(35)38-4)33-14-18(12-31-33)16-6-8-32-19(13-30-23(32)11-16)17-9-21(36-2)24(22(10-17)37-3)20(34)5-7-26(27,28)29/h6,8-15H,5,7H2,1-4H3
InChIKeyNJWUKWFYICQVFO-UHFFFAOYSA-N
MW530.50 g/mol
LogP5.14
Rot. Bonds9

About methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate

methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate (PubChem CID 159801814) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate
PubChem CID159801814
Molecular FormulaC26H25F3N4O5
Molecular Weight530.50 g/mol
Exact Mass530.18
IUPAC Namemethyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1cc(-c2ccn3c(-c4cc(OC)c(C(=O)CCC(F)(F)F)c(OC)c4)cnc3c2)cn1
InChIInChI=1S/C26H25F3N4O5/c1-15(25(35)38-4)33-14-18(12-31-33)16-6-8-32-19(13-30-23(32)11-16)17-9-21(36-2)24(22(10-17)37-3)20(34)5-7-26(27,28)29/h6,8-15H,5,7H2,1-4H3
InChIKeyNJWUKWFYICQVFO-UHFFFAOYSA-N
XLogP5.14
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate?
The IUPAC name of methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate (CID 159801814) is methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate is COC(=O)C(C)n1cc(-c2ccn3c(-c4cc(OC)c(C(=O)CCC(F)(F)F)c(OC)c4)cnc3c2)cn1.
What is the InChIKey of methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate?
The InChIKey is NJWUKWFYICQVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-15(25(35)38-4)33-14-18(12-31-33)16-6-8-32-19(13-30-23(32)11-16)17-9-21(36-2)24(22(10-17)37-3)20(34)5-7-26(27,28)29/h6,8-15H,5,7H2,1-4H3.
What are the key properties of methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate?
methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate has a molecular weight of 530.50 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 159801814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).