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

C26H25F2N5O2 — CID 134190150

IUPAC3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(C(F)(F)C(C)(C)C)noc4c3)c3ncccc32)cc1
InChIInChI=1S/C26H25F2N5O2/c1-25(2,3)26(27,28)23-19-12-9-17(14-21(19)35-32-23)30-24-22-20(6-5-13-29-22)33(31-24)15-16-7-10-18(34-4)11-8-16/h5-14H,15H2,1-4H3,(H,30,31)
InChIKeyRVCUDCOMGWYAFJ-UHFFFAOYSA-N
MW477.52 g/mol
LogP6.51
Rot. Bonds6

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

3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine (PubChem CID 134190150) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine
PubChem CID134190150
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(C(F)(F)C(C)(C)C)noc4c3)c3ncccc32)cc1
InChIInChI=1S/C26H25F2N5O2/c1-25(2,3)26(27,28)23-19-12-9-17(14-21(19)35-32-23)30-24-22-20(6-5-13-29-22)33(31-24)15-16-7-10-18(34-4)11-8-16/h5-14H,15H2,1-4H3,(H,30,31)
InChIKeyRVCUDCOMGWYAFJ-UHFFFAOYSA-N
XLogP6.51
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine (CID 134190150) is 3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine is COc1ccc(Cn2nc(Nc3ccc4c(C(F)(F)C(C)(C)C)noc4c3)c3ncccc32)cc1.
What is the InChIKey of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine?
The InChIKey is RVCUDCOMGWYAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-25(2,3)26(27,28)23-19-12-9-17(14-21(19)35-32-23)30-24-22-20(6-5-13-29-22)33(31-24)15-16-7-10-18(34-4)11-8-16/h5-14H,15H2,1-4H3,(H,30,31).
What are the key properties of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine?
3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine has a molecular weight of 477.52 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).