2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

C21H20F3N7O2 — CID 134197675

IUPAC2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H20F3N7O2/c22-21(23,24)12-30-6-8-31(9-7-30)18(32)11-16-14-4-3-13(10-17(14)33-29-16)26-20-19-15(27-28-20)2-1-5-25-19/h1-5,10H,6-9,11-12H2,(H2,26,27,28)
InChIKeyBZRUGQIAYMOZNF-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.09
Rot. Bonds5

About 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 134197675) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID134197675
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H20F3N7O2/c22-21(23,24)12-30-6-8-31(9-7-30)18(32)11-16-14-4-3-13(10-17(14)33-29-16)26-20-19-15(27-28-20)2-1-5-25-19/h1-5,10H,6-9,11-12H2,(H2,26,27,28)
InChIKeyBZRUGQIAYMOZNF-UHFFFAOYSA-N
XLogP3.09
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 134197675) is 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is O=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is BZRUGQIAYMOZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c22-21(23,24)12-30-6-8-31(9-7-30)18(32)11-16-14-4-3-13(10-17(14)33-29-16)26-20-19-15(27-28-20)2-1-5-25-19/h1-5,10H,6-9,11-12H2,(H2,26,27,28).
What are the key properties of 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 459.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 134197675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).