6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide

C24H17F3N8 — CID 142311592

IUPAC6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide
SMILES[H]/N=C/N=C(\N)c1cc(-c2ccnc(N)c2F)cc2c1nc(C)n2-c1ccnc2cc(F)cc(F)c12
InChIInChI=1S/C24H17F3N8/c1-11-34-22-15(23(29)33-10-28)6-12(14-2-4-32-24(30)21(14)27)7-19(22)35(11)18-3-5-31-17-9-13(25)8-16(26)20(17)18/h2-10H,1H3,(H2,30,32)(H3,28,29,33)
InChIKeyDTNFQUVOMNNHPM-UHFFFAOYSA-N
MW474.45 g/mol
LogP4.26
Rot. Bonds4

About 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide

6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide (PubChem CID 142311592) has the molecular formula C24H17F3N8 and a molecular weight of 474.45 g/mol. Its IUPAC name is 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide.

Molecular Properties

Compound Name6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide
PubChem CID142311592
Molecular FormulaC24H17F3N8
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC Name6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide
SMILES[H]/N=C/N=C(\N)c1cc(-c2ccnc(N)c2F)cc2c1nc(C)n2-c1ccnc2cc(F)cc(F)c12
InChIInChI=1S/C24H17F3N8/c1-11-34-22-15(23(29)33-10-28)6-12(14-2-4-32-24(30)21(14)27)7-19(22)35(11)18-3-5-31-17-9-13(25)8-16(26)20(17)18/h2-10H,1H3,(H2,30,32)(H3,28,29,33)
InChIKeyDTNFQUVOMNNHPM-UHFFFAOYSA-N
XLogP4.26
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide
CID 142311575
4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
CID 134373015
N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide
CID 142311656
[[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium
CID 142311580
1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide
CID 134362588
[4-[7-carbamoyl-3-(5-fluoroquinolin-4-yl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid
CID 134362546
3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
CID 142311662
6-(2-cyano-4-pyridinyl)-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 134362617
ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
CID 134362820
ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
CID 134362539
1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid
CID 134362628
1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone
CID 163595032

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide?
The IUPAC name of 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide (CID 142311592) is 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide.
What is the SMILES notation for 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide?
The canonical SMILES for 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide is [H]/N=C/N=C(\N)c1cc(-c2ccnc(N)c2F)cc2c1nc(C)n2-c1ccnc2cc(F)cc(F)c12.
What is the InChIKey of 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide?
The InChIKey is DTNFQUVOMNNHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N8/c1-11-34-22-15(23(29)33-10-28)6-12(14-2-4-32-24(30)21(14)27)7-19(22)35(11)18-3-5-31-17-9-13(25)8-16(26)20(17)18/h2-10H,1H3,(H2,30,32)(H3,28,29,33).
What are the key properties of 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide?
6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide has a molecular weight of 474.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide is sourced from PubChem (CID 142311592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).