1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one

C25H23FN8O2 — CID 159207106

IUPAC1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one
SMILESCOc1ccc(-c2cn[nH]n2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)c1F
InChIInChI=1S/C25H23FN8O2/c1-36-23-8-6-18(20-10-27-31-29-20)19(25(23)26)5-7-22(35)21-14-34(32-30-21)13-17-12-33-11-16(15-2-3-15)4-9-24(33)28-17/h4,6,8-12,14-15H,2-3,5,7,13H2,1H3,(H,27,29,31)
InChIKeyZXJHYIFBRKMUAB-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.60
Rot. Bonds9

About 1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one

1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one (PubChem CID 159207106) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one
PubChem CID159207106
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one
SMILESCOc1ccc(-c2cn[nH]n2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)c1F
InChIInChI=1S/C25H23FN8O2/c1-36-23-8-6-18(20-10-27-31-29-20)19(25(23)26)5-7-22(35)21-14-34(32-30-21)13-17-12-33-11-16(15-2-3-15)4-9-24(33)28-17/h4,6,8-12,14-15H,2-3,5,7,13H2,1H3,(H,27,29,31)
InChIKeyZXJHYIFBRKMUAB-UHFFFAOYSA-N
XLogP3.60
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one?
The IUPAC name of 1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one (CID 159207106) is 1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one is COc1ccc(-c2cn[nH]n2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)c1F.
What is the InChIKey of 1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one?
The InChIKey is ZXJHYIFBRKMUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-36-23-8-6-18(20-10-27-31-29-20)19(25(23)26)5-7-22(35)21-14-34(32-30-21)13-17-12-33-11-16(15-2-3-15)4-9-24(33)28-17/h4,6,8-12,14-15H,2-3,5,7,13H2,1H3,(H,27,29,31).
What are the key properties of 1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one?
1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one has a molecular weight of 486.51 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]propan-1-one is sourced from PubChem (CID 159207106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).