3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

C15H11F2N5O — CID 134190146

IUPAC3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C15H11F2N5O/c1-15(16,17)13-9-5-4-8(7-11(9)23-22-13)19-14-12-10(20-21-14)3-2-6-18-12/h2-7H,1H3,(H2,19,20,21)
InChIKeyMQAWYYGWCJGFEV-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.95
Rot. Bonds3

About 3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190146) has the molecular formula C15H11F2N5O and a molecular weight of 315.28 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190146
Molecular FormulaC15H11F2N5O
Molecular Weight315.28 g/mol
Exact Mass315.09
IUPAC Name3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C15H11F2N5O/c1-15(16,17)13-9-5-4-8(7-11(9)23-22-13)19-14-12-10(20-21-14)3-2-6-18-12/h2-7H,1H3,(H2,19,20,21)
InChIKeyMQAWYYGWCJGFEV-UHFFFAOYSA-N
XLogP3.95
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190146) is 3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is CC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is MQAWYYGWCJGFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N5O/c1-15(16,17)13-9-5-4-8(7-11(9)23-22-13)19-14-12-10(20-21-14)3-2-6-18-12/h2-7H,1H3,(H2,19,20,21).
What are the key properties of 3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 315.28 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).