2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine

C20H19F2N5O2 — CID 73054236

IUPAC2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(OC)c(F)c(CCc2cnc3[nH]c(-c4cnn(C)c4)cc3n2)c1F
InChIInChI=1S/C20H19F2N5O2/c1-27-10-11(8-24-27)14-6-15-20(26-14)23-9-12(25-15)4-5-13-18(21)16(28-2)7-17(29-3)19(13)22/h6-10H,4-5H2,1-3H3,(H,23,26)
InChIKeyGRCQNYCNKBLWSW-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.44
Rot. Bonds6

About 2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine

2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 73054236) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID73054236
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(OC)c(F)c(CCc2cnc3[nH]c(-c4cnn(C)c4)cc3n2)c1F
InChIInChI=1S/C20H19F2N5O2/c1-27-10-11(8-24-27)14-6-15-20(26-14)23-9-12(25-15)4-5-13-18(21)16(28-2)7-17(29-3)19(13)22/h6-10H,4-5H2,1-3H3,(H,23,26)
InChIKeyGRCQNYCNKBLWSW-UHFFFAOYSA-N
XLogP3.44
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine (CID 73054236) is 2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine is COc1cc(OC)c(F)c(CCc2cnc3[nH]c(-c4cnn(C)c4)cc3n2)c1F.
What is the InChIKey of 2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is GRCQNYCNKBLWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-27-10-11(8-24-27)14-6-15-20(26-14)23-9-12(25-15)4-5-13-18(21)16(28-2)7-17(29-3)19(13)22/h6-10H,4-5H2,1-3H3,(H,23,26).
What are the key properties of 2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine?
2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 399.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 73054236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).