3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine

C18H17F2N7O — CID 134190232

IUPAC3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESFC1(F)CCN(Cc2noc3cc(Nc4[nH]nc5nccnc45)ccc23)CC1
InChIInChI=1S/C18H17F2N7O/c19-18(20)3-7-27(8-4-18)10-13-12-2-1-11(9-14(12)28-26-13)23-17-15-16(24-25-17)22-6-5-21-15/h1-2,5-6,9H,3-4,7-8,10H2,(H2,22,23,24,25)
InChIKeyBKZIXEHNOQPTPE-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.47
Rot. Bonds4

About 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine

3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190232) has the molecular formula C18H17F2N7O and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190232
Molecular FormulaC18H17F2N7O
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESFC1(F)CCN(Cc2noc3cc(Nc4[nH]nc5nccnc45)ccc23)CC1
InChIInChI=1S/C18H17F2N7O/c19-18(20)3-7-27(8-4-18)10-13-12-2-1-11(9-14(12)28-26-13)23-17-15-16(24-25-17)22-6-5-21-15/h1-2,5-6,9H,3-4,7-8,10H2,(H2,22,23,24,25)
InChIKeyBKZIXEHNOQPTPE-UHFFFAOYSA-N
XLogP3.47
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (CID 134190232) is 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is FC1(F)CCN(Cc2noc3cc(Nc4[nH]nc5nccnc45)ccc23)CC1.
What is the InChIKey of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is BKZIXEHNOQPTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7O/c19-18(20)3-7-27(8-4-18)10-13-12-2-1-11(9-14(12)28-26-13)23-17-15-16(24-25-17)22-6-5-21-15/h1-2,5-6,9H,3-4,7-8,10H2,(H2,22,23,24,25).
What are the key properties of 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 385.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).