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

C28H29F3N6O5S — CID 177378977

IUPAC6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESCCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIInChI=1S/C28H29F3N6O5S/c1-2-33-43(40,41)36-22-5-3-4-18(24(22)30)14-37-15-32-27-23(37)13-19(28(39)35-42-11-10-38)26(25(27)31)34-21-9-8-17(12-20(21)29)16-6-7-16/h3-5,8-9,12-13,15-16,33-34,36,38H,2,6-7,10-11,14H2,1H3,(H,35,39)
InChIKeyRRIRRMNYRKMFLD-UHFFFAOYSA-N
MW618.64 g/mol
LogP4.04
Rot. Bonds13

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

6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (PubChem CID 177378977) has the molecular formula C28H29F3N6O5S and a molecular weight of 618.64 g/mol. Its IUPAC name is 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
PubChem CID177378977
Molecular FormulaC28H29F3N6O5S
Molecular Weight618.64 g/mol
Exact Mass618.19
IUPAC Name6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESCCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIInChI=1S/C28H29F3N6O5S/c1-2-33-43(40,41)36-22-5-3-4-18(24(22)30)14-37-15-32-27-23(37)13-19(28(39)35-42-11-10-38)26(25(27)31)34-21-9-8-17(12-20(21)29)16-6-7-16/h3-5,8-9,12-13,15-16,33-34,36,38H,2,6-7,10-11,14H2,1H3,(H,35,39)
InChIKeyRRIRRMNYRKMFLD-UHFFFAOYSA-N
XLogP4.04
TPSA146.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.64
LogP ≤ 54.04
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)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (CID 177378977) is 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]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)c1F.
What is the InChIKey of 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The InChIKey is RRIRRMNYRKMFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O5S/c1-2-33-43(40,41)36-22-5-3-4-18(24(22)30)14-37-15-32-27-23(37)13-19(28(39)35-42-11-10-38)26(25(27)31)34-21-9-8-17(12-20(21)29)16-6-7-16/h3-5,8-9,12-13,15-16,33-34,36,38H,2,6-7,10-11,14H2,1H3,(H,35,39).
What are the key properties of 6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
6-(4-cyclopropyl-2-fluoroanilino)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide has a molecular weight of 618.64 g/mol, XLogP of 4.04, 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)-2-fluorophenyl]methyl]-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 177378977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).