2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

C20H22FN5O2 — CID 54761629

IUPAC2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2c(C#N)c(-c3cccc(F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C20H22FN5O2/c1-20(2,3)24-19(28)25-7-8-26-14(10-22)16(12-5-4-6-13(21)9-12)17(18(23)27)15(26)11-25/h4-6,9H,7-8,11H2,1-3H3,(H2,23,27)(H,24,28)
InChIKeyKHQJFOGAYMDMFV-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.59
Rot. Bonds2

About 2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 54761629) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID54761629
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2c(C#N)c(-c3cccc(F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C20H22FN5O2/c1-20(2,3)24-19(28)25-7-8-26-14(10-22)16(12-5-4-6-13(21)9-12)17(18(23)27)15(26)11-25/h4-6,9H,7-8,11H2,1-3H3,(H2,23,27)(H,24,28)
InChIKeyKHQJFOGAYMDMFV-UHFFFAOYSA-N
XLogP2.59
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 54761629) is 2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCn2c(C#N)c(-c3cccc(F)c3)c(C(N)=O)c2C1.
What is the InChIKey of 2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is KHQJFOGAYMDMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-20(2,3)24-19(28)25-7-8-26-14(10-22)16(12-5-4-6-13(21)9-12)17(18(23)27)15(26)11-25/h4-6,9H,7-8,11H2,1-3H3,(H2,23,27)(H,24,28).
What are the key properties of 2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-cyano-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 54761629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).