2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C29H32FN3O2 — CID 20907894

IUPAC2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCC1CCC(NC(=O)C2(C)Cn3c(ccc3-c3ccccc3)C(=O)N2Cc2cccc(F)c2)CC1
InChIInChI=1S/C29H32FN3O2/c1-20-11-13-24(14-12-20)31-28(35)29(2)19-32-25(22-8-4-3-5-9-22)15-16-26(32)27(34)33(29)18-21-7-6-10-23(30)17-21/h3-10,15-17,20,24H,11-14,18-19H2,1-2H3,(H,31,35)
InChIKeyYFSJVQTUJZZWAD-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.40
Rot. Bonds5

About 2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 20907894) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID20907894
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCC1CCC(NC(=O)C2(C)Cn3c(ccc3-c3ccccc3)C(=O)N2Cc2cccc(F)c2)CC1
InChIInChI=1S/C29H32FN3O2/c1-20-11-13-24(14-12-20)31-28(35)29(2)19-32-25(22-8-4-3-5-9-22)15-16-26(32)27(34)33(29)18-21-7-6-10-23(30)17-21/h3-10,15-17,20,24H,11-14,18-19H2,1-2H3,(H,31,35)
InChIKeyYFSJVQTUJZZWAD-UHFFFAOYSA-N
XLogP5.40
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 20907894) is 2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CC1CCC(NC(=O)C2(C)Cn3c(ccc3-c3ccccc3)C(=O)N2Cc2cccc(F)c2)CC1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is YFSJVQTUJZZWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-20-11-13-24(14-12-20)31-28(35)29(2)19-32-25(22-8-4-3-5-9-22)15-16-26(32)27(34)33(29)18-21-7-6-10-23(30)17-21/h3-10,15-17,20,24H,11-14,18-19H2,1-2H3,(H,31,35).
What are the key properties of 2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 473.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 20907894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).