[4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane

C29H32FN7O3 — CID 171496186

IUPAC[4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane
SMILESCC.CC.CC(=O)OCc1ccc(-n2c(-c3nccnc3N)nc3ccc(-c4ccc(OCF)nc4)nc32)cc1
InChIInChI=1S/C25H20FN7O3.2C2H6/c1-15(34)35-13-16-2-5-18(6-3-16)33-24-20(32-25(33)22-23(27)29-11-10-28-22)8-7-19(31-24)17-4-9-21(30-12-17)36-14-26;2*1-2/h2-12H,13-14H2,1H3,(H2,27,29);2*1-2H3
InChIKeyXKSLXAXSRIGMHH-UHFFFAOYSA-N
MW545.62 g/mol
LogP5.94
Rot. Bonds7

About [4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane

[4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane (PubChem CID 171496186) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is [4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane.

Molecular Properties

Compound Name[4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane
PubChem CID171496186
Molecular FormulaC29H32FN7O3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC Name[4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane
SMILESCC.CC.CC(=O)OCc1ccc(-n2c(-c3nccnc3N)nc3ccc(-c4ccc(OCF)nc4)nc32)cc1
InChIInChI=1S/C25H20FN7O3.2C2H6/c1-15(34)35-13-16-2-5-18(6-3-16)33-24-20(32-25(33)22-23(27)29-11-10-28-22)8-7-19(31-24)17-4-9-21(30-12-17)36-14-26;2*1-2/h2-12H,13-14H2,1H3,(H2,27,29);2*1-2H3
InChIKeyXKSLXAXSRIGMHH-UHFFFAOYSA-N
XLogP5.94
TPSA130.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane?
The IUPAC name of [4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane (CID 171496186) is [4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane.
What is the SMILES notation for [4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane?
The canonical SMILES for [4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane is CC.CC.CC(=O)OCc1ccc(-n2c(-c3nccnc3N)nc3ccc(-c4ccc(OCF)nc4)nc32)cc1.
What is the InChIKey of [4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane?
The InChIKey is XKSLXAXSRIGMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O3.2C2H6/c1-15(34)35-13-16-2-5-18(6-3-16)33-24-20(32-25(33)22-23(27)29-11-10-28-22)8-7-19(31-24)17-4-9-21(30-12-17)36-14-26;2*1-2/h2-12H,13-14H2,1H3,(H2,27,29);2*1-2H3.
What are the key properties of [4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane?
[4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane has a molecular weight of 545.62 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-aminopyrazin-2-yl)-5-[6-(fluoromethoxy)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate;ethane is sourced from PubChem (CID 171496186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).