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

C22H25ClFN5O3 — CID 90293448

IUPAC6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCON=C1CCC(NC(=O)N2CCn3c(Cl)c(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1
InChIInChI=1S/C22H25ClFN5O3/c1-32-27-16-7-5-15(6-8-16)26-22(31)28-9-10-29-17(12-28)19(21(25)30)18(20(29)23)13-3-2-4-14(24)11-13/h2-4,11,15H,5-10,12H2,1H3,(H2,25,30)(H,26,31)/b27-16-
InChIKeyWIQLXDATRYMGLT-YUMHPJSZSA-N
MW461.93 g/mol
LogP3.52
Rot. Bonds4

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

6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 90293448) has the molecular formula C22H25ClFN5O3 and a molecular weight of 461.93 g/mol. Its IUPAC name is 6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID90293448
Molecular FormulaC22H25ClFN5O3
Molecular Weight461.93 g/mol
Exact Mass461.16
IUPAC Name6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCON=C1CCC(NC(=O)N2CCn3c(Cl)c(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1
InChIInChI=1S/C22H25ClFN5O3/c1-32-27-16-7-5-15(6-8-16)26-22(31)28-9-10-29-17(12-28)19(21(25)30)18(20(29)23)13-3-2-4-14(24)11-13/h2-4,11,15H,5-10,12H2,1H3,(H2,25,30)(H,26,31)/b27-16-
InChIKeyWIQLXDATRYMGLT-YUMHPJSZSA-N
XLogP3.52
TPSA101.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[3-[4-[(5R)-3-cyclopentyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 72711739
6-chloro-N-[3-[4-[(5R)-3-(cyclohexylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 72711741
6-chloro-N-[(3S)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 72714079
3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide
CID 15950684
(2-(2-chloro-6-fluorobenzyl)-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone
CID 44158647
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278720
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1-ethyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278722
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 45278725
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1-(4-fluorophenyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278884
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1-isobutyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45279046
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methylacetamide
CID 57641254
6-chloro-N-[3-[4-[(5R)-3-cyclobutyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 59458103

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 90293448) is 6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-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-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is CON=C1CCC(NC(=O)N2CCn3c(Cl)c(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1.
What is the InChIKey of 6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is WIQLXDATRYMGLT-YUMHPJSZSA-N. The full InChI is InChI=1S/C22H25ClFN5O3/c1-32-27-16-7-5-15(6-8-16)26-22(31)28-9-10-29-17(12-28)19(21(25)30)18(20(29)23)13-3-2-4-14(24)11-13/h2-4,11,15H,5-10,12H2,1H3,(H2,25,30)(H,26,31)/b27-16-.
What are the key properties of 6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 461.93 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3-fluorophenyl)-2-N-(4-methoxyiminocyclohexyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 90293448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).