ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate

C23H22ClN5O4 — CID 58761873

IUPACethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCn3c(c(C(N)=O)c(Cl)c3-c3cccnc3)C2)cc1
InChIInChI=1S/C23H22ClN5O4/c1-2-33-22(31)14-5-7-16(8-6-14)27-23(32)28-10-11-29-17(13-28)18(21(25)30)19(24)20(29)15-4-3-9-26-12-15/h3-9,12H,2,10-11,13H2,1H3,(H2,25,30)(H,27,32)
InChIKeyFNINTGIZULXWQE-UHFFFAOYSA-N
MW467.91 g/mol
LogP3.53
Rot. Bonds5

About ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate

ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate (PubChem CID 58761873) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate
PubChem CID58761873
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Nameethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCn3c(c(C(N)=O)c(Cl)c3-c3cccnc3)C2)cc1
InChIInChI=1S/C23H22ClN5O4/c1-2-33-22(31)14-5-7-16(8-6-14)27-23(32)28-10-11-29-17(13-28)18(21(25)30)19(24)20(29)15-4-3-9-26-12-15/h3-9,12H,2,10-11,13H2,1H3,(H2,25,30)(H,27,32)
InChIKeyFNINTGIZULXWQE-UHFFFAOYSA-N
XLogP3.53
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 141064669
7-chloro-2-N-(oxan-4-yl)-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761884
7-chloro-2-N-[4-[3-(dimethylamino)propoxy]phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761846
ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3363290
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 59982181
tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 68887894
7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 142221589
ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
CID 112989376
ethyl 4-[[4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]benzoate
CID 86809385
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate (CID 58761873) is ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCn3c(c(C(N)=O)c(Cl)c3-c3cccnc3)C2)cc1.
What is the InChIKey of ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate?
The InChIKey is FNINTGIZULXWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-2-33-22(31)14-5-7-16(8-6-14)27-23(32)28-10-11-29-17(13-28)18(21(25)30)19(24)20(29)15-4-3-9-26-12-15/h3-9,12H,2,10-11,13H2,1H3,(H2,25,30)(H,27,32).
What are the key properties of ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate?
ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate has a molecular weight of 467.91 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 58761873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).