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

C28H30F2N6O5S — CID 177378975

IUPAC6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESCCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1
InChIInChI=1S/C28H30F2N6O5S/c1-2-32-42(39,40)35-20-5-3-4-17(12-20)15-36-16-31-27-24(36)14-21(28(38)34-41-11-10-37)26(25(27)30)33-23-9-8-19(13-22(23)29)18-6-7-18/h3-5,8-9,12-14,16,18,32-33,35,37H,2,6-7,10-11,15H2,1H3,(H,34,38)
InChIKeyMKJZZWHJRSYFCN-UHFFFAOYSA-N
MW600.65 g/mol
LogP3.90
Rot. Bonds13

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

6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (PubChem CID 177378975) has the molecular formula C28H30F2N6O5S and a molecular weight of 600.65 g/mol. Its IUPAC name is 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
PubChem CID177378975
Molecular FormulaC28H30F2N6O5S
Molecular Weight600.65 g/mol
Exact Mass600.20
IUPAC Name6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESCCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1
InChIInChI=1S/C28H30F2N6O5S/c1-2-32-42(39,40)35-20-5-3-4-17(12-20)15-36-16-31-27-24(36)14-21(28(38)34-41-11-10-37)26(25(27)30)33-23-9-8-19(13-22(23)29)18-6-7-18/h3-5,8-9,12-14,16,18,32-33,35,37H,2,6-7,10-11,15H2,1H3,(H,34,38)
InChIKeyMKJZZWHJRSYFCN-UHFFFAOYSA-N
XLogP3.90
TPSA146.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 53.90
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)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (CID 177378975) is 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is CCNS(=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)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The InChIKey is MKJZZWHJRSYFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O5S/c1-2-32-42(39,40)35-20-5-3-4-17(12-20)15-36-16-31-27-24(36)14-21(28(38)34-41-11-10-37)26(25(27)30)33-23-9-8-19(13-22(23)29)18-6-7-18/h3-5,8-9,12-14,16,18,32-33,35,37H,2,6-7,10-11,15H2,1H3,(H,34,38).
What are the key properties of 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide has a molecular weight of 600.65 g/mol, XLogP of 3.90, 13 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)-3-[[3-(ethylsulfamoylamino)phenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 177378975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).