3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate

C22H17F4N5O2 — CID 22987979

IUPAC3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate
SMILESO=C(OCCCNc1cc(-c2[nH]c3nccnc3c2-c2ccc(F)cc2)ccn1)C(F)(F)F
InChIInChI=1S/C22H17F4N5O2/c23-15-4-2-13(3-5-15)17-18(31-20-19(17)29-9-10-30-20)14-6-8-28-16(12-14)27-7-1-11-33-21(32)22(24,25)26/h2-6,8-10,12H,1,7,11H2,(H,27,28)(H,30,31)
InChIKeyFWKYYUIJJBNAQD-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.73
Rot. Bonds7

About 3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate

3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate (PubChem CID 22987979) has the molecular formula C22H17F4N5O2 and a molecular weight of 459.40 g/mol. Its IUPAC name is 3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate
PubChem CID22987979
Molecular FormulaC22H17F4N5O2
Molecular Weight459.40 g/mol
Exact Mass459.13
IUPAC Name3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate
SMILESO=C(OCCCNc1cc(-c2[nH]c3nccnc3c2-c2ccc(F)cc2)ccn1)C(F)(F)F
InChIInChI=1S/C22H17F4N5O2/c23-15-4-2-13(3-5-15)17-18(31-20-19(17)29-9-10-30-20)14-6-8-28-16(12-14)27-7-1-11-33-21(32)22(24,25)26/h2-6,8-10,12H,1,7,11H2,(H,27,28)(H,30,31)
InChIKeyFWKYYUIJJBNAQD-UHFFFAOYSA-N
XLogP4.73
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate (CID 22987979) is 3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate is O=C(OCCCNc1cc(-c2[nH]c3nccnc3c2-c2ccc(F)cc2)ccn1)C(F)(F)F.
What is the InChIKey of 3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate?
The InChIKey is FWKYYUIJJBNAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O2/c23-15-4-2-13(3-5-15)17-18(31-20-19(17)29-9-10-30-20)14-6-8-28-16(12-14)27-7-1-11-33-21(32)22(24,25)26/h2-6,8-10,12H,1,7,11H2,(H,27,28)(H,30,31).
What are the key properties of 3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate?
3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate has a molecular weight of 459.40 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 22987979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).