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

C22H22F3N5O2 — CID 89486315

IUPAC6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESN#Cc1c(-c2cccc(F)c2)c(C(N)=O)c2n1CCN(C(=O)NC1CCC(F)(F)CC1)C2
InChIInChI=1S/C22H22F3N5O2/c23-14-3-1-2-13(10-14)18-16(11-26)30-9-8-29(12-17(30)19(18)20(27)31)21(32)28-15-4-6-22(24,25)7-5-15/h1-3,10,15H,4-9,12H2,(H2,27,31)(H,28,32)
InChIKeyJLLGQOXQAIOBGL-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.37
Rot. Bonds3

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

6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 89486315) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID89486315
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESN#Cc1c(-c2cccc(F)c2)c(C(N)=O)c2n1CCN(C(=O)NC1CCC(F)(F)CC1)C2
InChIInChI=1S/C22H22F3N5O2/c23-14-3-1-2-13(10-14)18-16(11-26)30-9-8-29(12-17(30)19(18)20(27)31)21(32)28-15-4-6-22(24,25)7-5-15/h1-3,10,15H,4-9,12H2,(H2,27,31)(H,28,32)
InChIKeyJLLGQOXQAIOBGL-UHFFFAOYSA-N
XLogP3.37
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 89486315) is 6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is N#Cc1c(-c2cccc(F)c2)c(C(N)=O)c2n1CCN(C(=O)NC1CCC(F)(F)CC1)C2.
What is the InChIKey of 6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is JLLGQOXQAIOBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-14-3-1-2-13(10-14)18-16(11-26)30-9-8-29(12-17(30)19(18)20(27)31)21(32)28-15-4-6-22(24,25)7-5-15/h1-3,10,15H,4-9,12H2,(H2,27,31)(H,28,32).
What are the key properties of 6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 445.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-2-N-(4,4-difluorocyclohexyl)-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 89486315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).