ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C17H18FN5O2 — CID 144540601

IUPACethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC.[H]/N=C(\c1cnc2[nH]cc(C(=O)O)c2n1)c1ccc(F)cc1NC
InChIInChI=1S/C15H12FN5O2.C2H6/c1-18-10-4-7(16)2-3-8(10)12(17)11-6-20-14-13(21-11)9(5-19-14)15(22)23;1-2/h2-6,17-18H,1H3,(H,19,20)(H,22,23);1-2H3/b17-12-;
InChIKeyONLLSQBECPFSIP-HBPAQXCTSA-N
MW343.36 g/mol
LogP3.28
Rot. Bonds4

About ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 144540601) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Nameethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID144540601
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Nameethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC.[H]/N=C(\c1cnc2[nH]cc(C(=O)O)c2n1)c1ccc(F)cc1NC
InChIInChI=1S/C15H12FN5O2.C2H6/c1-18-10-4-7(16)2-3-8(10)12(17)11-6-20-14-13(21-11)9(5-19-14)15(22)23;1-2/h2-6,17-18H,1H3,(H,19,20)(H,22,23);1-2H3/b17-12-;
InChIKeyONLLSQBECPFSIP-HBPAQXCTSA-N
XLogP3.28
TPSA114.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone
CID 126605934
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-propyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;methanol
CID 144540634
N-[1-(aminomethyl)cyclopropyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane
CID 144540346
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-(1,2-oxazol-5-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605563
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 144540295
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126606184
N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605596
N-(5-amino-2-methylpentan-2-yl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;3,3,3-trifluoroprop-1-ene
CID 144540345
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126606094
tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate
CID 126606224
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-[2-(methylideneamino)ethyl]cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123693201
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605789

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 144540601) is ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC.[H]/N=C(\c1cnc2[nH]cc(C(=O)O)c2n1)c1ccc(F)cc1NC.
What is the InChIKey of ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is ONLLSQBECPFSIP-HBPAQXCTSA-N. The full InChI is InChI=1S/C15H12FN5O2.C2H6/c1-18-10-4-7(16)2-3-8(10)12(17)11-6-20-14-13(21-11)9(5-19-14)15(22)23;1-2/h2-6,17-18H,1H3,(H,19,20)(H,22,23);1-2H3/b17-12-;.
What are the key properties of ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 144540601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).