1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one

C25H25FN10O2 — CID 157190665

IUPAC1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one
SMILESCOc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(CN)c4n3)nn2)c1F
InChIInChI=1S/C25H25FN10O2/c1-38-23-7-5-21(36-14-28-31-33-36)19(24(23)26)4-6-22(37)20-13-35(32-30-20)12-18-11-34-10-17(15-2-3-15)8-16(9-27)25(34)29-18/h5,7-8,10-11,13-15H,2-4,6,9,12,27H2,1H3
InChIKeyAPQVGZFISJVNKV-UHFFFAOYSA-N
MW516.54 g/mol
LogP2.25
Rot. Bonds10

About 1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one

1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one (PubChem CID 157190665) has the molecular formula C25H25FN10O2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one
PubChem CID157190665
Molecular FormulaC25H25FN10O2
Molecular Weight516.54 g/mol
Exact Mass516.21
IUPAC Name1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one
SMILESCOc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(CN)c4n3)nn2)c1F
InChIInChI=1S/C25H25FN10O2/c1-38-23-7-5-21(36-14-28-31-33-36)19(24(23)26)4-6-22(37)20-13-35(32-30-20)12-18-11-34-10-17(15-2-3-15)8-16(9-27)25(34)29-18/h5,7-8,10-11,13-15H,2-4,6,9,12,27H2,1H3
InChIKeyAPQVGZFISJVNKV-UHFFFAOYSA-N
XLogP2.25
TPSA143.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one?
The IUPAC name of 1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one (CID 157190665) is 1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one is COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(CN)c4n3)nn2)c1F.
What is the InChIKey of 1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one?
The InChIKey is APQVGZFISJVNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN10O2/c1-38-23-7-5-21(36-14-28-31-33-36)19(24(23)26)4-6-22(37)20-13-35(32-30-20)12-18-11-34-10-17(15-2-3-15)8-16(9-27)25(34)29-18/h5,7-8,10-11,13-15H,2-4,6,9,12,27H2,1H3.
What are the key properties of 1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one?
1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one has a molecular weight of 516.54 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[8-(aminomethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one is sourced from PubChem (CID 157190665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).