4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile

C25H22F3N7 — CID 118917241

IUPAC4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCC(N)CC3)cnc2-c2cc3[nH]cnc3c(CF)c2CF)cc1F
InChIInChI=1S/C25H22F3N7/c26-9-18-17(8-21-24(19(18)10-27)33-13-32-21)25-23(14-1-2-15(11-29)20(28)7-14)34-22(12-31-25)35-5-3-16(30)4-6-35/h1-2,7-8,12-13,16H,3-6,9-10,30H2,(H,32,33)
InChIKeyPKVAIIOVZFBKQP-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.56
Rot. Bonds5

About 4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile

4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118917241) has the molecular formula C25H22F3N7 and a molecular weight of 477.49 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118917241
Molecular FormulaC25H22F3N7
Molecular Weight477.49 g/mol
Exact Mass477.19
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCC(N)CC3)cnc2-c2cc3[nH]cnc3c(CF)c2CF)cc1F
InChIInChI=1S/C25H22F3N7/c26-9-18-17(8-21-24(19(18)10-27)33-13-32-21)25-23(14-1-2-15(11-29)20(28)7-14)34-22(12-31-25)35-5-3-16(30)4-6-35/h1-2,7-8,12-13,16H,3-6,9-10,30H2,(H,32,33)
InChIKeyPKVAIIOVZFBKQP-UHFFFAOYSA-N
XLogP4.56
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile (CID 118917241) is 4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc(N3CCC(N)CC3)cnc2-c2cc3[nH]cnc3c(CF)c2CF)cc1F.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is PKVAIIOVZFBKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7/c26-9-18-17(8-21-24(19(18)10-27)33-13-32-21)25-23(14-1-2-15(11-29)20(28)7-14)34-22(12-31-25)35-5-3-16(30)4-6-35/h1-2,7-8,12-13,16H,3-6,9-10,30H2,(H,32,33).
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 477.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118917241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).