3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C18H19FN7O+ — CID 139580763

IUPAC3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](C)c2ccc(F)cc21
InChIInChI=1S/C18H18FN7O/c1-3-26-13-8-10(19)4-5-12(13)25(2)14(26)9-22-18(27)15-16(20)24-17-11(23-15)6-7-21-17/h4-8H,3,9H2,1-2H3,(H3-,20,21,22,23,24,27)/p+1
InChIKeyFXLUWGIMLWZSHW-UHFFFAOYSA-O
MW368.40 g/mol
LogP1.41
Rot. Bonds4

About 3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 139580763) has the molecular formula C18H19FN7O+ and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
PubChem CID139580763
Molecular FormulaC18H19FN7O+
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](C)c2ccc(F)cc21
InChIInChI=1S/C18H18FN7O/c1-3-26-13-8-10(19)4-5-12(13)25(2)14(26)9-22-18(27)15-16(20)24-17-11(23-15)6-7-21-17/h4-8H,3,9H2,1-2H3,(H3-,20,21,22,23,24,27)/p+1
InChIKeyFXLUWGIMLWZSHW-UHFFFAOYSA-O
XLogP1.41
TPSA105.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 139580763) is 3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](C)c2ccc(F)cc21.
What is the InChIKey of 3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The InChIKey is FXLUWGIMLWZSHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18FN7O/c1-3-26-13-8-10(19)4-5-12(13)25(2)14(26)9-22-18(27)15-16(20)24-17-11(23-15)6-7-21-17/h4-8H,3,9H2,1-2H3,(H3-,20,21,22,23,24,27)/p+1.
What are the key properties of 3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 139580763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).