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

C27H27F3N6O5S — CID 177378976

IUPAC6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIInChI=1S/C27H27F3N6O5S/c1-31-42(39,40)35-21-4-2-3-17(23(21)29)13-36-14-32-26-22(36)12-18(27(38)34-41-10-9-37)25(24(26)30)33-20-8-7-16(11-19(20)28)15-5-6-15/h2-4,7-8,11-12,14-15,31,33,35,37H,5-6,9-10,13H2,1H3,(H,34,38)
InChIKeyJCXPHRMHSHOXCA-UHFFFAOYSA-N
MW604.61 g/mol
LogP3.65
Rot. Bonds12

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

6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (PubChem CID 177378976) has the molecular formula C27H27F3N6O5S and a molecular weight of 604.61 g/mol. Its IUPAC name is 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
PubChem CID177378976
Molecular FormulaC27H27F3N6O5S
Molecular Weight604.61 g/mol
Exact Mass604.17
IUPAC Name6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIInChI=1S/C27H27F3N6O5S/c1-31-42(39,40)35-21-4-2-3-17(23(21)29)13-36-14-32-26-22(36)12-18(27(38)34-41-10-9-37)25(24(26)30)33-20-8-7-16(11-19(20)28)15-5-6-15/h2-4,7-8,11-12,14-15,31,33,35,37H,5-6,9-10,13H2,1H3,(H,34,38)
InChIKeyJCXPHRMHSHOXCA-UHFFFAOYSA-N
XLogP3.65
TPSA146.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.61
LogP ≤ 53.65
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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Related Compounds

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US10213427, Example 1
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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (CID 177378976) is 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1F.
What is the InChIKey of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The InChIKey is JCXPHRMHSHOXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O5S/c1-31-42(39,40)35-21-4-2-3-17(23(21)29)13-36-14-32-26-22(36)12-18(27(38)34-41-10-9-37)25(24(26)30)33-20-8-7-16(11-19(20)28)15-5-6-15/h2-4,7-8,11-12,14-15,31,33,35,37H,5-6,9-10,13H2,1H3,(H,34,38).
What are the key properties of 6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
6-(4-cyclopropyl-2-fluoroanilino)-7-fluoro-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide has a molecular weight of 604.61 g/mol, XLogP of 3.65, 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-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 177378976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).