2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine

C21H22F2N6O — CID 170794290

IUPAC2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine
SMILESFc1ccc(OC2CCN(c3nc4c(nc3-c3cn[nH]c3)CNCC4)CC2)c(F)c1
InChIInChI=1S/C21H22F2N6O/c22-14-1-2-19(16(23)9-14)30-15-4-7-29(8-5-15)21-20(13-10-25-26-11-13)27-18-12-24-6-3-17(18)28-21/h1-2,9-11,15,24H,3-8,12H2,(H,25,26)
InChIKeyGDRGDUFQXDWXLB-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.84
Rot. Bonds4

About 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine

2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine (PubChem CID 170794290) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine
PubChem CID170794290
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine
SMILESFc1ccc(OC2CCN(c3nc4c(nc3-c3cn[nH]c3)CNCC4)CC2)c(F)c1
InChIInChI=1S/C21H22F2N6O/c22-14-1-2-19(16(23)9-14)30-15-4-7-29(8-5-15)21-20(13-10-25-26-11-13)27-18-12-24-6-3-17(18)28-21/h1-2,9-11,15,24H,3-8,12H2,(H,25,26)
InChIKeyGDRGDUFQXDWXLB-UHFFFAOYSA-N
XLogP2.84
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine?
The IUPAC name of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine (CID 170794290) is 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine.
What is the SMILES notation for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine?
The canonical SMILES for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine is Fc1ccc(OC2CCN(c3nc4c(nc3-c3cn[nH]c3)CNCC4)CC2)c(F)c1.
What is the InChIKey of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine?
The InChIKey is GDRGDUFQXDWXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c22-14-1-2-19(16(23)9-14)30-15-4-7-29(8-5-15)21-20(13-10-25-26-11-13)27-18-12-24-6-3-17(18)28-21/h1-2,9-11,15,24H,3-8,12H2,(H,25,26).
What are the key properties of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine?
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine has a molecular weight of 412.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine is sourced from PubChem (CID 170794290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).