6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide

C21H18F4N4O4S — CID 176946039

IUPAC6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
SMILESCOc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1cc(C(N)=O)c2ncn(CC(F)(F)F)c2c1
InChIInChI=1S/C21H18F4N4O4S/c1-33-17-9-18(34(2,31)32)14(22)8-15(17)27-5-3-4-12-6-13(20(26)30)19-16(7-12)29(11-28-19)10-21(23,24)25/h6-9,11,27H,5,10H2,1-2H3,(H2,26,30)
InChIKeyBNTYETUKQMKKRY-UHFFFAOYSA-N
MW498.46 g/mol
LogP2.71
Rot. Bonds6

About 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide

6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide (PubChem CID 176946039) has the molecular formula C21H18F4N4O4S and a molecular weight of 498.46 g/mol. Its IUPAC name is 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
PubChem CID176946039
Molecular FormulaC21H18F4N4O4S
Molecular Weight498.46 g/mol
Exact Mass498.10
IUPAC Name6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
SMILESCOc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1cc(C(N)=O)c2ncn(CC(F)(F)F)c2c1
InChIInChI=1S/C21H18F4N4O4S/c1-33-17-9-18(34(2,31)32)14(22)8-15(17)27-5-3-4-12-6-13(20(26)30)19-16(7-12)29(11-28-19)10-21(23,24)25/h6-9,11,27H,5,10H2,1-2H3,(H2,26,30)
InChIKeyBNTYETUKQMKKRY-UHFFFAOYSA-N
XLogP2.71
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 176945969
CID 176945969
6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176945936
CID 176945919
CID 176945919
N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946033
6-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176945964
N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946114
CID 176945949
CID 176945949
CID 176945909
CID 176945909
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 176945967
2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;propane
CID 156712814
cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine
CID 165373025
trans-(1R,3R)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine
CID 165373019

Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
The IUPAC name of 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide (CID 176946039) is 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide.
What is the SMILES notation for 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
The canonical SMILES for 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide is COc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1cc(C(N)=O)c2ncn(CC(F)(F)F)c2c1.
What is the InChIKey of 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
The InChIKey is BNTYETUKQMKKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O4S/c1-33-17-9-18(34(2,31)32)14(22)8-15(17)27-5-3-4-12-6-13(20(26)30)19-16(7-12)29(11-28-19)10-21(23,24)25/h6-9,11,27H,5,10H2,1-2H3,(H2,26,30).
What are the key properties of 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide has a molecular weight of 498.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide is sourced from PubChem (CID 176946039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).