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

C20H24ClFN4O3 — CID 66585025

IUPAC6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCC(C)(CO)CNC(=O)N1CCn2c(Cl)c(-c3cccc(F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C20H24ClFN4O3/c1-20(2,11-27)10-24-19(29)25-6-7-26-14(9-25)16(18(23)28)15(17(26)21)12-4-3-5-13(22)8-12/h3-5,8,27H,6-7,9-11H2,1-2H3,(H2,23,28)(H,24,29)
InChIKeyLIBXNJZFPQXGON-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.59
Rot. Bonds5

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

6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 66585025) has the molecular formula C20H24ClFN4O3 and a molecular weight of 422.89 g/mol. Its IUPAC name is 6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID66585025
Molecular FormulaC20H24ClFN4O3
Molecular Weight422.89 g/mol
Exact Mass422.15
IUPAC Name6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCC(C)(CO)CNC(=O)N1CCn2c(Cl)c(-c3cccc(F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C20H24ClFN4O3/c1-20(2,11-27)10-24-19(29)25-6-7-26-14(9-25)16(18(23)28)15(17(26)21)12-4-3-5-13(22)8-12/h3-5,8,27H,6-7,9-11H2,1-2H3,(H2,23,28)(H,24,29)
InChIKeyLIBXNJZFPQXGON-UHFFFAOYSA-N
XLogP2.59
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7-(3-fluorophenyl)-2-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 66584839
tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 66585009
6-chloro-2-N-(2-methylpropyl)-7-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 89486338
6-chloro-2-N-(3-methylbutyl)-7-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 89486447
[2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate
CID 122452871
ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate
CID 66585038
2-(3-chlorophenyl)-5-N-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062214
5-N-(2-chloro-4-fluorophenyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118069163
2-(3-chlorophenyl)-5-N-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061426
5-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118087150
[1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
CID 122452915
5-N-(2,4-difluorophenyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118069162

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 66585025) is 6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is CC(C)(CO)CNC(=O)N1CCn2c(Cl)c(-c3cccc(F)c3)c(C(N)=O)c2C1.
What is the InChIKey of 6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is LIBXNJZFPQXGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O3/c1-20(2,11-27)10-24-19(29)25-6-7-26-14(9-25)16(18(23)28)15(17(26)21)12-4-3-5-13(22)8-12/h3-5,8,27H,6-7,9-11H2,1-2H3,(H2,23,28)(H,24,29).
What are the key properties of 6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 422.89 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 66585025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).