1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol

C22H25F2N5O3 — CID 177191061

IUPAC1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
SMILESCC(C)(O)C(O)c1cc2nc(N)c(N3CCC(Oc4cc(F)ccc4F)CC3)nc2cn1
InChIInChI=1S/C22H25F2N5O3/c1-22(2,31)19(30)16-10-15-17(11-26-16)28-21(20(25)27-15)29-7-5-13(6-8-29)32-18-9-12(23)3-4-14(18)24/h3-4,9-11,13,19,30-31H,5-8H2,1-2H3,(H2,25,27)
InChIKeySDMYWXVREFTLEJ-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.74
Rot. Bonds5

About 1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol

1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol (PubChem CID 177191061) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is 1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
PubChem CID177191061
Molecular FormulaC22H25F2N5O3
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Name1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
SMILESCC(C)(O)C(O)c1cc2nc(N)c(N3CCC(Oc4cc(F)ccc4F)CC3)nc2cn1
InChIInChI=1S/C22H25F2N5O3/c1-22(2,31)19(30)16-10-15-17(11-26-16)28-21(20(25)27-15)29-7-5-13(6-8-29)32-18-9-12(23)3-4-14(18)24/h3-4,9-11,13,19,30-31H,5-8H2,1-2H3,(H2,25,27)
InChIKeySDMYWXVREFTLEJ-UHFFFAOYSA-N
XLogP2.74
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The IUPAC name of 1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol (CID 177191061) is 1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol.
What is the SMILES notation for 1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The canonical SMILES for 1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol is CC(C)(O)C(O)c1cc2nc(N)c(N3CCC(Oc4cc(F)ccc4F)CC3)nc2cn1.
What is the InChIKey of 1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The InChIKey is SDMYWXVREFTLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c1-22(2,31)19(30)16-10-15-17(11-26-16)28-21(20(25)27-15)29-7-5-13(6-8-29)32-18-9-12(23)3-4-14(18)24/h3-4,9-11,13,19,30-31H,5-8H2,1-2H3,(H2,25,27).
What are the key properties of 1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol has a molecular weight of 445.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[4-(2,5-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 177191061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).