6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile

C23H15FN8 — CID 1179229

IUPAC6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
SMILESCn1c(-c2c(N)n(Cc3ccc(F)cc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21
InChIInChI=1S/C23H15FN8/c1-31-18-5-3-2-4-15(18)29-22(31)19-20-23(30-17(11-26)16(10-25)28-20)32(21(19)27)12-13-6-8-14(24)9-7-13/h2-9H,12,27H2,1H3
InChIKeyGZRSMRFJRAULFS-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.50
Rot. Bonds3

About 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile

6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile (PubChem CID 1179229) has the molecular formula C23H15FN8 and a molecular weight of 422.43 g/mol. Its IUPAC name is 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
PubChem CID1179229
Molecular FormulaC23H15FN8
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
SMILESCn1c(-c2c(N)n(Cc3ccc(F)cc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21
InChIInChI=1S/C23H15FN8/c1-31-18-5-3-2-4-15(18)29-22(31)19-20-23(30-17(11-26)16(10-25)28-20)32(21(19)27)12-13-6-8-14(24)9-7-13/h2-9H,12,27H2,1H3
InChIKeyGZRSMRFJRAULFS-UHFFFAOYSA-N
XLogP3.50
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The IUPAC name of 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile (CID 1179229) is 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile is Cn1c(-c2c(N)n(Cc3ccc(F)cc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21.
What is the InChIKey of 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The InChIKey is GZRSMRFJRAULFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN8/c1-31-18-5-3-2-4-15(18)29-22(31)19-20-23(30-17(11-26)16(10-25)28-20)32(21(19)27)12-13-6-8-14(24)9-7-13/h2-9H,12,27H2,1H3.
What are the key properties of 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile has a molecular weight of 422.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 1179229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).