methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

C27H21F3N4O3S — CID 69246834

IUPACmethyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4ccnc(N)c4)ccc32)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H21F3N4O3S/c1-15(18-5-3-4-6-19(18)27(28,29)30)37-22-13-24(38-25(22)26(35)36-2)34-14-33-20-11-16(7-8-21(20)34)17-9-10-32-23(31)12-17/h3-15H,1-2H3,(H2,31,32)
InChIKeyZIVLRZSOCLBVIN-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.68
Rot. Bonds6

About methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 69246834) has the molecular formula C27H21F3N4O3S and a molecular weight of 538.55 g/mol. Its IUPAC name is methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
PubChem CID69246834
Molecular FormulaC27H21F3N4O3S
Molecular Weight538.55 g/mol
Exact Mass538.13
IUPAC Namemethyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4ccnc(N)c4)ccc32)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H21F3N4O3S/c1-15(18-5-3-4-6-19(18)27(28,29)30)37-22-13-24(38-25(22)26(35)36-2)34-14-33-20-11-16(7-8-21(20)34)17-9-10-32-23(31)12-17/h3-15H,1-2H3,(H2,31,32)
InChIKeyZIVLRZSOCLBVIN-UHFFFAOYSA-N
XLogP6.68
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 69246834) is methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(-c4ccnc(N)c4)ccc32)cc1OC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The InChIKey is ZIVLRZSOCLBVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3S/c1-15(18-5-3-4-6-19(18)27(28,29)30)37-22-13-24(38-25(22)26(35)36-2)34-14-33-20-11-16(7-8-21(20)34)17-9-10-32-23(31)12-17/h3-15H,1-2H3,(H2,31,32).
What are the key properties of methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 69246834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).