1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate

C21H30ClFN4O3 — CID 176961256

IUPAC1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC2)cn1.COCCN(C)C.Fc1ccccc1Cl
InChIInChI=1S/C10H13N3O2.C6H4ClF.C5H13NO/c1-15-10(14)8-6-12-9(7-11-8)13-4-2-3-5-13;7-5-3-1-2-4-6(5)8;1-6(2)4-5-7-3/h6-7H,2-5H2,1H3;1-4H;4-5H2,1-3H3
InChIKeyNTQUNXNQKRZGMU-UHFFFAOYSA-N
MW440.95 g/mol
LogP3.54
Rot. Bonds5

About 1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate

1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate (PubChem CID 176961256) has the molecular formula C21H30ClFN4O3 and a molecular weight of 440.95 g/mol. Its IUPAC name is 1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate.

Molecular Properties

Compound Name1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate
PubChem CID176961256
Molecular FormulaC21H30ClFN4O3
Molecular Weight440.95 g/mol
Exact Mass440.20
IUPAC Name1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC2)cn1.COCCN(C)C.Fc1ccccc1Cl
InChIInChI=1S/C10H13N3O2.C6H4ClF.C5H13NO/c1-15-10(14)8-6-12-9(7-11-8)13-4-2-3-5-13;7-5-3-1-2-4-6(5)8;1-6(2)4-5-7-3/h6-7H,2-5H2,1H3;1-4H;4-5H2,1-3H3
InChIKeyNTQUNXNQKRZGMU-UHFFFAOYSA-N
XLogP3.54
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)pyrazine-2-carboxamide
CID 109275707
N-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 109273799
lithium;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate;5-piperidin-1-ylpyrazine-2-carboxylic acid;hydroxide;hydrate
CID 163715404
5-(azepan-1-yl)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276095
methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate
CID 114059785
N-(2-methoxyphenyl)-5-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 109273814
N-(2,6-dichlorophenyl)-5-piperidin-1-ylpyrazine-2-carboxamide
CID 109274621
5-(azepan-1-yl)-N-(2-methoxyphenyl)pyrazine-2-carboxamide
CID 109289350
5-(azepan-1-yl)-N-[2-(4-chlorophenyl)ethyl]pyrazine-2-carboxamide
CID 109285779
methyl 3-[(5-piperidin-1-ylpyrazine-2-carbonyl)amino]benzoate
CID 109274586
2-[2-(dimethylamino)ethoxy]-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 55728637
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)pyrazine-2-carboxamide
CID 109275706

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate?
The IUPAC name of 1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate (CID 176961256) is 1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate.
What is the SMILES notation for 1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate?
The canonical SMILES for 1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate is COC(=O)c1cnc(N2CCCC2)cn1.COCCN(C)C.Fc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate?
The InChIKey is NTQUNXNQKRZGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.C6H4ClF.C5H13NO/c1-15-10(14)8-6-12-9(7-11-8)13-4-2-3-5-13;7-5-3-1-2-4-6(5)8;1-6(2)4-5-7-3/h6-7H,2-5H2,1H3;1-4H;4-5H2,1-3H3.
What are the key properties of 1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate?
1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate has a molecular weight of 440.95 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluorobenzene;2-methoxy-N,N-dimethylethanamine;methyl 5-pyrrolidin-1-ylpyrazine-2-carboxylate is sourced from PubChem (CID 176961256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).