2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide

C28H31FN6O2 — CID 59612431

IUPAC2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(-c2cccn3nc(Nc4ccc(C5CCN(CC(=O)N(C)C)CC5)cc4)nc23)c(F)c1
InChIInChI=1S/C28H31FN6O2/c1-33(2)26(36)18-34-15-12-20(13-16-34)19-6-8-21(9-7-19)30-28-31-27-24(5-4-14-35(27)32-28)23-11-10-22(37-3)17-25(23)29/h4-11,14,17,20H,12-13,15-16,18H2,1-3H3,(H,30,32)
InChIKeyOMJRJJUYVFIFHZ-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.56
Rot. Bonds7

About 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 59612431) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID59612431
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(-c2cccn3nc(Nc4ccc(C5CCN(CC(=O)N(C)C)CC5)cc4)nc23)c(F)c1
InChIInChI=1S/C28H31FN6O2/c1-33(2)26(36)18-34-15-12-20(13-16-34)19-6-8-21(9-7-19)30-28-31-27-24(5-4-14-35(27)32-28)23-11-10-22(37-3)17-25(23)29/h4-11,14,17,20H,12-13,15-16,18H2,1-3H3,(H,30,32)
InChIKeyOMJRJJUYVFIFHZ-UHFFFAOYSA-N
XLogP4.56
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide (CID 59612431) is 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide is COc1ccc(-c2cccn3nc(Nc4ccc(C5CCN(CC(=O)N(C)C)CC5)cc4)nc23)c(F)c1.
What is the InChIKey of 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is OMJRJJUYVFIFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-33(2)26(36)18-34-15-12-20(13-16-34)19-6-8-21(9-7-19)30-28-31-27-24(5-4-14-35(27)32-28)23-11-10-22(37-3)17-25(23)29/h4-11,14,17,20H,12-13,15-16,18H2,1-3H3,(H,30,32).
What are the key properties of 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 502.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 59612431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).