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

C18H17F2N5O — CID 134190090

IUPAC3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(C)(C)C(F)(F)c1noc2cc(Nc3[nH]nc4ncccc34)ccc12
InChIInChI=1S/C18H17F2N5O/c1-17(2,3)18(19,20)14-11-7-6-10(9-13(11)26-25-14)22-16-12-5-4-8-21-15(12)23-24-16/h4-9H,1-3H3,(H2,21,22,23,24)
InChIKeyKBHDBXIXEHRBPD-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.98
Rot. Bonds3

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

3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190090) has the molecular formula C18H17F2N5O and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190090
Molecular FormulaC18H17F2N5O
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(C)(C)C(F)(F)c1noc2cc(Nc3[nH]nc4ncccc34)ccc12
InChIInChI=1S/C18H17F2N5O/c1-17(2,3)18(19,20)14-11-7-6-10(9-13(11)26-25-14)22-16-12-5-4-8-21-15(12)23-24-16/h4-9H,1-3H3,(H2,21,22,23,24)
InChIKeyKBHDBXIXEHRBPD-UHFFFAOYSA-N
XLogP4.98
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190090) is 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is CC(C)(C)C(F)(F)c1noc2cc(Nc3[nH]nc4ncccc34)ccc12.
What is the InChIKey of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is KBHDBXIXEHRBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O/c1-17(2,3)18(19,20)14-11-7-6-10(9-13(11)26-25-14)22-16-12-5-4-8-21-15(12)23-24-16/h4-9H,1-3H3,(H2,21,22,23,24).
What are the key properties of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 357.36 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).