6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide

C20H18F2N4O2 — CID 58781105

IUPAC6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
SMILESC#Cc1ccc(Nc2c(C(=O)NCCCO)cc3c(ncn3C)c2F)c(F)c1
InChIInChI=1S/C20H18F2N4O2/c1-3-12-5-6-15(14(21)9-12)25-18-13(20(28)23-7-4-8-27)10-16-19(17(18)22)24-11-26(16)2/h1,5-6,9-11,25,27H,4,7-8H2,2H3,(H,23,28)
InChIKeyMNJNGJYNVIXGLT-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.69
Rot. Bonds6

About 6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide

6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide (PubChem CID 58781105) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
PubChem CID58781105
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
SMILESC#Cc1ccc(Nc2c(C(=O)NCCCO)cc3c(ncn3C)c2F)c(F)c1
InChIInChI=1S/C20H18F2N4O2/c1-3-12-5-6-15(14(21)9-12)25-18-13(20(28)23-7-4-8-27)10-16-19(17(18)22)24-11-26(16)2/h1,5-6,9-11,25,27H,4,7-8H2,2H3,(H,23,28)
InChIKeyMNJNGJYNVIXGLT-UHFFFAOYSA-N
XLogP2.69
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
CID 142991585
6-(2,4-dichloroanilino)-7-fluoro-N-(2-hydroxyethyl)-3-methylbenzimidazole-5-carboxamide
CID 175678814
N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide
CID 58781090
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide
CID 58781116
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide
CID 58781136
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
CID 58781096
6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane
CID 142991641
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 25160469
CID 142808181
CID 142808181
5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide
CID 143173129
3-(4-ethyl-2-fluoroanilino)-N-(3-hydroxypropyl)pyridine-4-carboxamide
CID 130376218

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide (CID 58781105) is 6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide is C#Cc1ccc(Nc2c(C(=O)NCCCO)cc3c(ncn3C)c2F)c(F)c1.
What is the InChIKey of 6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is MNJNGJYNVIXGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-3-12-5-6-15(14(21)9-12)25-18-13(20(28)23-7-4-8-27)10-16-19(17(18)22)24-11-26(16)2/h1,5-6,9-11,25,27H,4,7-8H2,2H3,(H,23,28).
What are the key properties of 6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide?
6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 384.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 58781105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).