2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid

C16H15ClFN7O3 — CID 122420228

IUPAC2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2cc(F)c(C(=O)O)cc21
InChIInChI=1S/C16H15ClFN7O3/c1-2-25-9-3-6(16(27)28)7(18)4-8(9)22-10(25)5-21-15(26)11-13(19)24-14(20)12(17)23-11/h3-4H,2,5H2,1H3,(H,21,26)(H,27,28)(H4,19,20,24)
InChIKeyPEGHOBRIYPKSFB-UHFFFAOYSA-N
MW407.79 g/mol
LogP1.43
Rot. Bonds5

About 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid

2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid (PubChem CID 122420228) has the molecular formula C16H15ClFN7O3 and a molecular weight of 407.79 g/mol. Its IUPAC name is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid
PubChem CID122420228
Molecular FormulaC16H15ClFN7O3
Molecular Weight407.79 g/mol
Exact Mass407.09
IUPAC Name2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2cc(F)c(C(=O)O)cc21
InChIInChI=1S/C16H15ClFN7O3/c1-2-25-9-3-6(16(27)28)7(18)4-8(9)22-10(25)5-21-15(26)11-13(19)24-14(20)12(17)23-11/h3-4H,2,5H2,1H3,(H,21,26)(H,27,28)(H4,19,20,24)
InChIKeyPEGHOBRIYPKSFB-UHFFFAOYSA-N
XLogP1.43
TPSA162.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.79
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
CID 122420219
3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 87324299
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid
CID 87324359
methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate
CID 87324143
3,5-diamino-6-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 87324571
ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate
CID 122419574
3,5-diamino-6-chloro-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
CID 87324506
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
CID 122420200
methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate
CID 122420165
3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
CID 53258353
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide
CID 159963271
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid
CID 122420216

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid (CID 122420228) is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2cc(F)c(C(=O)O)cc21.
What is the InChIKey of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid?
The InChIKey is PEGHOBRIYPKSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN7O3/c1-2-25-9-3-6(16(27)28)7(18)4-8(9)22-10(25)5-21-15(26)11-13(19)24-14(20)12(17)23-11/h3-4H,2,5H2,1H3,(H,21,26)(H,27,28)(H4,19,20,24).
What are the key properties of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid?
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 407.79 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 122420228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).