N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide

C21H15BrF3N5O3 — CID 77453743

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide
SMILESCC(NC(=O)c1cnn2ccccc12)c1cc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)on1
InChIInChI=1S/C21H15BrF3N5O3/c1-11(27-19(31)13-10-26-30-7-3-2-4-17(13)30)16-9-18(33-29-16)20(32)28-12-5-6-15(22)14(8-12)21(23,24)25/h2-11H,1H3,(H,27,31)(H,28,32)
InChIKeyITPWOHRUTBLMHX-UHFFFAOYSA-N
MW522.28 g/mol
LogP4.85
Rot. Bonds5

About N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide (PubChem CID 77453743) has the molecular formula C21H15BrF3N5O3 and a molecular weight of 522.28 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide
PubChem CID77453743
Molecular FormulaC21H15BrF3N5O3
Molecular Weight522.28 g/mol
Exact Mass521.03
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide
SMILESCC(NC(=O)c1cnn2ccccc12)c1cc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)on1
InChIInChI=1S/C21H15BrF3N5O3/c1-11(27-19(31)13-10-26-30-7-3-2-4-17(13)30)16-9-18(33-29-16)20(32)28-12-5-6-15(22)14(8-12)21(23,24)25/h2-11H,1H3,(H,27,31)(H,28,32)
InChIKeyITPWOHRUTBLMHX-UHFFFAOYSA-N
XLogP4.85
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.28
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)-2,1-benzoxazole-3-carboxamide
CID 165415078
4-bromo-3-methyl-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)-1,2-oxazole-5-carboxamide
CID 165415081
(R)-N-(1-(1-(2,4-bis(trifluoromethyl)phenyl)ethyl)-1H-pyrazol-4-yl)-3-(pyridin-2-yl)isoxazole-5-carboxamide
CID 148966177
US20230285377, Example 31
CID 166760957
US20230285377, Example 2
CID 166760988
US20230285377, Example 25
CID 166761079
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide
CID 148966178
US20230285377, Example 24
CID 166761037
US20230285377, Example 3
CID 166761068
US20230285377, Example 30
CID 166761080
N-[(1S)-1-(3-bromo-1,2-oxazol-5-yl)propyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278216
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide
CID 68071736

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide (CID 77453743) is N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide is CC(NC(=O)c1cnn2ccccc12)c1cc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)on1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide?
The InChIKey is ITPWOHRUTBLMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3N5O3/c1-11(27-19(31)13-10-26-30-7-3-2-4-17(13)30)16-9-18(33-29-16)20(32)28-12-5-6-15(22)14(8-12)21(23,24)25/h2-11H,1H3,(H,27,31)(H,28,32).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide has a molecular weight of 522.28 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 77453743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).