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

C27H28F2N6O5S — CID 177378973

IUPAC6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1
InChIInChI=1S/C27H28F2N6O5S/c1-30-41(38,39)34-19-4-2-3-16(11-19)14-35-15-31-26-23(35)13-20(27(37)33-40-10-9-36)25(24(26)29)32-22-8-7-18(12-21(22)28)17-5-6-17/h2-4,7-8,11-13,15,17,30,32,34,36H,5-6,9-10,14H2,1H3,(H,33,37)
InChIKeyQJIMCCPZACTFFG-UHFFFAOYSA-N
MW586.62 g/mol
LogP3.51
Rot. Bonds12

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

6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 177378973) has the molecular formula C27H28F2N6O5S and a molecular weight of 586.62 g/mol. Its IUPAC name is 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID177378973
Molecular FormulaC27H28F2N6O5S
Molecular Weight586.62 g/mol
Exact Mass586.18
IUPAC Name6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1
InChIInChI=1S/C27H28F2N6O5S/c1-30-41(38,39)34-19-4-2-3-16(11-19)14-35-15-31-26-23(35)13-20(27(37)33-40-10-9-36)25(24(26)29)32-22-8-7-18(12-21(22)28)17-5-6-17/h2-4,7-8,11-13,15,17,30,32,34,36H,5-6,9-10,14H2,1H3,(H,33,37)
InChIKeyQJIMCCPZACTFFG-UHFFFAOYSA-N
XLogP3.51
TPSA146.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide (CID 177378973) is 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide is CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1.
What is the InChIKey of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is QJIMCCPZACTFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O5S/c1-30-41(38,39)34-19-4-2-3-16(11-19)14-35-15-31-26-23(35)13-20(27(37)33-40-10-9-36)25(24(26)29)32-22-8-7-18(12-21(22)28)17-5-6-17/h2-4,7-8,11-13,15,17,30,32,34,36H,5-6,9-10,14H2,1H3,(H,33,37).
What are the key properties of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 586.62 g/mol, XLogP of 3.51, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-[[3-(methylsulfamoylamino)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 177378973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).