3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide

C22H16FN7O — CID 118275169

IUPAC3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide
SMILESO=C(NCc1cncc(-c2c[nH]c3ncc(-c4cn[nH]c4)nc23)c1)c1cccc(F)c1
InChIInChI=1S/C22H16FN7O/c23-17-3-1-2-14(5-17)22(31)27-7-13-4-15(8-24-6-13)18-11-25-21-20(18)30-19(12-26-21)16-9-28-29-10-16/h1-6,8-12H,7H2,(H,25,26)(H,27,31)(H,28,29)
InChIKeyXHKDDWJAQDXFHJ-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.48
Rot. Bonds5

About 3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide

3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide (PubChem CID 118275169) has the molecular formula C22H16FN7O and a molecular weight of 413.42 g/mol. Its IUPAC name is 3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide
PubChem CID118275169
Molecular FormulaC22H16FN7O
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide
SMILESO=C(NCc1cncc(-c2c[nH]c3ncc(-c4cn[nH]c4)nc23)c1)c1cccc(F)c1
InChIInChI=1S/C22H16FN7O/c23-17-3-1-2-14(5-17)22(31)27-7-13-4-15(8-24-6-13)18-11-25-21-20(18)30-19(12-26-21)16-9-28-29-10-16/h1-6,8-12H,7H2,(H,25,26)(H,27,31)(H,28,29)
InChIKeyXHKDDWJAQDXFHJ-UHFFFAOYSA-N
XLogP3.48
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide (CID 118275169) is 3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide is O=C(NCc1cncc(-c2c[nH]c3ncc(-c4cn[nH]c4)nc23)c1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide?
The InChIKey is XHKDDWJAQDXFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O/c23-17-3-1-2-14(5-17)22(31)27-7-13-4-15(8-24-6-13)18-11-25-21-20(18)30-19(12-26-21)16-9-28-29-10-16/h1-6,8-12H,7H2,(H,25,26)(H,27,31)(H,28,29).
What are the key properties of 3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide?
3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide has a molecular weight of 413.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[5-[2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 118275169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).