methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate

C25H19F3N4O5 — CID 163255400

IUPACmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(N(C)C(=O)c2ccn3ncc(-c4ccc(C(N)=O)cc4)c3c2)ccc1OC(F)(F)F
InChIInChI=1S/C25H19F3N4O5/c1-31(17-7-8-21(37-25(26,27)28)18(12-17)24(35)36-2)23(34)16-9-10-32-20(11-16)19(13-30-32)14-3-5-15(6-4-14)22(29)33/h3-13H,1-2H3,(H2,29,33)
InChIKeyHDQLRBBBESRBKQ-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.06
Rot. Bonds6

About methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate

methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate (PubChem CID 163255400) has the molecular formula C25H19F3N4O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate
PubChem CID163255400
Molecular FormulaC25H19F3N4O5
Molecular Weight512.44 g/mol
Exact Mass512.13
IUPAC Namemethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(N(C)C(=O)c2ccn3ncc(-c4ccc(C(N)=O)cc4)c3c2)ccc1OC(F)(F)F
InChIInChI=1S/C25H19F3N4O5/c1-31(17-7-8-21(37-25(26,27)28)18(12-17)24(35)36-2)23(34)16-9-10-32-20(11-16)19(13-30-32)14-3-5-15(6-4-14)22(29)33/h3-13H,1-2H3,(H2,29,33)
InChIKeyHDQLRBBBESRBKQ-UHFFFAOYSA-N
XLogP4.06
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate (CID 163255400) is methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate is COC(=O)c1cc(N(C)C(=O)c2ccn3ncc(-c4ccc(C(N)=O)cc4)c3c2)ccc1OC(F)(F)F.
What is the InChIKey of methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate?
The InChIKey is HDQLRBBBESRBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O5/c1-31(17-7-8-21(37-25(26,27)28)18(12-17)24(35)36-2)23(34)16-9-10-32-20(11-16)19(13-30-32)14-3-5-15(6-4-14)22(29)33/h3-13H,1-2H3,(H2,29,33).
What are the key properties of methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate?
methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate has a molecular weight of 512.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 163255400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).