6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide

C25H24F2N6O3S — CID 177378974

IUPAC6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(N)=O)cc32)c1
InChIInChI=1S/C25H24F2N6O3S/c1-29-37(35,36)32-17-4-2-3-14(9-17)12-33-13-30-24-21(33)11-18(25(28)34)23(22(24)27)31-20-8-7-16(10-19(20)26)15-5-6-15/h2-4,7-11,13,15,29,31-32H,5-6,12H2,1H3,(H2,28,34)
InChIKeyVGIXXRRHTXUZQT-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.96
Rot. Bonds9

About 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide

6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 177378974) has the molecular formula C25H24F2N6O3S and a molecular weight of 526.57 g/mol. Its IUPAC name is 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID177378974
Molecular FormulaC25H24F2N6O3S
Molecular Weight526.57 g/mol
Exact Mass526.16
IUPAC Name6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(N)=O)cc32)c1
InChIInChI=1S/C25H24F2N6O3S/c1-29-37(35,36)32-17-4-2-3-14(9-17)12-33-13-30-24-21(33)11-18(25(28)34)23(22(24)27)31-20-8-7-16(10-19(20)26)15-5-6-15/h2-4,7-11,13,15,29,31-32H,5-6,12H2,1H3,(H2,28,34)
InChIKeyVGIXXRRHTXUZQT-UHFFFAOYSA-N
XLogP3.96
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide (CID 177378974) is 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide is CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(N)=O)cc32)c1.
What is the InChIKey of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is VGIXXRRHTXUZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3S/c1-29-37(35,36)32-17-4-2-3-14(9-17)12-33-13-30-24-21(33)11-18(25(28)34)23(22(24)27)31-20-8-7-16(10-19(20)26)15-5-6-15/h2-4,7-11,13,15,29,31-32H,5-6,12H2,1H3,(H2,28,34).
What are the key properties of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 177378974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).