N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

C21H15F4N5O3 — CID 22987976

IUPACN-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cc(-c2[nH]c3nccnc3c2-c2ccc(F)cc2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14FN5O.C2HF3O2/c1-11(26)24-15-10-13(6-7-21-15)17-16(12-2-4-14(20)5-3-12)18-19(25-17)23-9-8-22-18;3-2(4,5)1(6)7/h2-10H,1H3,(H,23,25)(H,21,24,26);(H,6,7)
InChIKeyIITKDERYPHEJSX-UHFFFAOYSA-N
MW461.38 g/mol
LogP4.42
Rot. Bonds3

About N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 22987976) has the molecular formula C21H15F4N5O3 and a molecular weight of 461.38 g/mol. Its IUPAC name is N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID22987976
Molecular FormulaC21H15F4N5O3
Molecular Weight461.38 g/mol
Exact Mass461.11
IUPAC NameN-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cc(-c2[nH]c3nccnc3c2-c2ccc(F)cc2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14FN5O.C2HF3O2/c1-11(26)24-15-10-13(6-7-21-15)17-16(12-2-4-14(20)5-3-12)18-19(25-17)23-9-8-22-18;3-2(4,5)1(6)7/h2-10H,1H3,(H,23,25)(H,21,24,26);(H,6,7)
InChIKeyIITKDERYPHEJSX-UHFFFAOYSA-N
XLogP4.42
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 22987976) is N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1cc(-c2[nH]c3nccnc3c2-c2ccc(F)cc2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is IITKDERYPHEJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O.C2HF3O2/c1-11(26)24-15-10-13(6-7-21-15)17-16(12-2-4-14(20)5-3-12)18-19(25-17)23-9-8-22-18;3-2(4,5)1(6)7/h2-10H,1H3,(H,23,25)(H,21,24,26);(H,6,7).
What are the key properties of N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.38 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22987976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).