4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile

C26H25F2N7 — CID 118917351

IUPAC4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCc1nc2cc(-c3ncc(N4CCC(NC)CC4)nc3-c3ccc(C#N)c(F)c3)c(F)cc2[nH]1
InChIInChI=1S/C26H25F2N7/c1-3-23-32-21-11-18(20(28)12-22(21)33-23)26-25(15-4-5-16(13-29)19(27)10-15)34-24(14-31-26)35-8-6-17(30-2)7-9-35/h4-5,10-12,14,17,30H,3,6-9H2,1-2H3,(H,32,33)
InChIKeyXUZFSRYIPZQJMB-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.59
Rot. Bonds5

About 4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile

4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118917351) has the molecular formula C26H25F2N7 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118917351
Molecular FormulaC26H25F2N7
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCc1nc2cc(-c3ncc(N4CCC(NC)CC4)nc3-c3ccc(C#N)c(F)c3)c(F)cc2[nH]1
InChIInChI=1S/C26H25F2N7/c1-3-23-32-21-11-18(20(28)12-22(21)33-23)26-25(15-4-5-16(13-29)19(27)10-15)34-24(14-31-26)35-8-6-17(30-2)7-9-35/h4-5,10-12,14,17,30H,3,6-9H2,1-2H3,(H,32,33)
InChIKeyXUZFSRYIPZQJMB-UHFFFAOYSA-N
XLogP4.59
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile (CID 118917351) is 4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile is CCc1nc2cc(-c3ncc(N4CCC(NC)CC4)nc3-c3ccc(C#N)c(F)c3)c(F)cc2[nH]1.
What is the InChIKey of 4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is XUZFSRYIPZQJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7/c1-3-23-32-21-11-18(20(28)12-22(21)33-23)26-25(15-4-5-16(13-29)19(27)10-15)34-24(14-31-26)35-8-6-17(30-2)7-9-35/h4-5,10-12,14,17,30H,3,6-9H2,1-2H3,(H,32,33).
What are the key properties of 4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile?
4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 473.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118917351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).