[4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol

C22H23FN6O2 — CID 42599607

IUPAC[4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol
SMILESCN1CCC(n2cc(-c3cnc(N)c(-c4nc5c(F)cccc5o4)c3)c(CO)n2)CC1
InChIInChI=1S/C22H23FN6O2/c1-28-7-5-14(6-8-28)29-11-16(18(12-30)27-29)13-9-15(21(24)25-10-13)22-26-20-17(23)3-2-4-19(20)31-22/h2-4,9-11,14,30H,5-8,12H2,1H3,(H2,24,25)
InChIKeyYQORJDXRECSMKL-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.23
Rot. Bonds4

About [4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol

[4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol (PubChem CID 42599607) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is [4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol
PubChem CID42599607
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name[4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol
SMILESCN1CCC(n2cc(-c3cnc(N)c(-c4nc5c(F)cccc5o4)c3)c(CO)n2)CC1
InChIInChI=1S/C22H23FN6O2/c1-28-7-5-14(6-8-28)29-11-16(18(12-30)27-29)13-9-15(21(24)25-10-13)22-26-20-17(23)3-2-4-19(20)31-22/h2-4,9-11,14,30H,5-8,12H2,1H3,(H2,24,25)
InChIKeyYQORJDXRECSMKL-UHFFFAOYSA-N
XLogP3.23
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol?
The IUPAC name of [4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol (CID 42599607) is [4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol.
What is the SMILES notation for [4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol?
The canonical SMILES for [4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol is CN1CCC(n2cc(-c3cnc(N)c(-c4nc5c(F)cccc5o4)c3)c(CO)n2)CC1.
What is the InChIKey of [4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol?
The InChIKey is YQORJDXRECSMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-28-7-5-14(6-8-28)29-11-16(18(12-30)27-29)13-9-15(21(24)25-10-13)22-26-20-17(23)3-2-4-19(20)31-22/h2-4,9-11,14,30H,5-8,12H2,1H3,(H2,24,25).
What are the key properties of [4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol?
[4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol has a molecular weight of 422.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-(4-fluoro-1,3-benzoxazol-2-yl)-3-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]methanol is sourced from PubChem (CID 42599607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).