3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride

C17H14ClF2N5 — CID 175605525

IUPAC3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1cc(-c2cncc(F)c2)c2ncn(CC(F)=CCN)c2c1
InChIInChI=1S/C17H13F2N5.ClH/c18-13(1-2-20)9-24-10-23-17-15(3-11(6-21)4-16(17)24)12-5-14(19)8-22-7-12;/h1,3-5,7-8,10H,2,9,20H2;1H
InChIKeySOGMNFVRQNXWHB-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.34
Rot. Bonds4

About 3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride

3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride (PubChem CID 175605525) has the molecular formula C17H14ClF2N5 and a molecular weight of 361.78 g/mol. Its IUPAC name is 3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride
PubChem CID175605525
Molecular FormulaC17H14ClF2N5
Molecular Weight361.78 g/mol
Exact Mass361.09
IUPAC Name3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1cc(-c2cncc(F)c2)c2ncn(CC(F)=CCN)c2c1
InChIInChI=1S/C17H13F2N5.ClH/c18-13(1-2-20)9-24-10-23-17-15(3-11(6-21)4-16(17)24)12-5-14(19)8-22-7-12;/h1,3-5,7-8,10H,2,9,20H2;1H
InChIKeySOGMNFVRQNXWHB-UHFFFAOYSA-N
XLogP3.34
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride?
The IUPAC name of 3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride (CID 175605525) is 3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride?
The canonical SMILES for 3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride is Cl.N#Cc1cc(-c2cncc(F)c2)c2ncn(CC(F)=CCN)c2c1.
What is the InChIKey of 3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride?
The InChIKey is SOGMNFVRQNXWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5.ClH/c18-13(1-2-20)9-24-10-23-17-15(3-11(6-21)4-16(17)24)12-5-14(19)8-22-7-12;/h1,3-5,7-8,10H,2,9,20H2;1H.
What are the key properties of 3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride?
3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride has a molecular weight of 361.78 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 175605525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).