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

C20H21FN6O — CID 134190004

IUPAC3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC1(F)CCN(Cc2noc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIInChI=1S/C20H21FN6O/c1-20(21)6-9-27(10-7-20)12-16-14-5-4-13(11-17(14)28-26-16)23-19-18-15(24-25-19)3-2-8-22-18/h2-5,8,11H,6-7,9-10,12H2,1H3,(H2,23,24,25)
InChIKeyROYBQRXSBFGXHG-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.17
Rot. Bonds4

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

3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190004) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190004
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC1(F)CCN(Cc2noc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIInChI=1S/C20H21FN6O/c1-20(21)6-9-27(10-7-20)12-16-14-5-4-13(11-17(14)28-26-16)23-19-18-15(24-25-19)3-2-8-22-18/h2-5,8,11H,6-7,9-10,12H2,1H3,(H2,23,24,25)
InChIKeyROYBQRXSBFGXHG-UHFFFAOYSA-N
XLogP4.17
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190004) is 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is CC1(F)CCN(Cc2noc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1.
What is the InChIKey of 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is ROYBQRXSBFGXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-20(21)6-9-27(10-7-20)12-16-14-5-4-13(11-17(14)28-26-16)23-19-18-15(24-25-19)3-2-8-22-18/h2-5,8,11H,6-7,9-10,12H2,1H3,(H2,23,24,25).
What are the key properties of 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 380.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).