methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

C25H19F3N4O3S — CID 59799451

IUPACmethyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4cn[nH]c4)ccc32)cc1O[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O3S/c1-14(17-5-3-4-6-18(17)25(26,27)28)35-21-10-22(36-23(21)24(33)34-2)32-13-29-19-9-15(7-8-20(19)32)16-11-30-31-12-16/h3-14H,1-2H3,(H,30,31)/t14-/m1/s1
InChIKeyTVNDNJYRHVYRAR-CQSZACIVSA-N
MW512.51 g/mol
LogP6.42
Rot. Bonds6

About methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 59799451) has the molecular formula C25H19F3N4O3S and a molecular weight of 512.51 g/mol. Its IUPAC name is methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
PubChem CID59799451
Molecular FormulaC25H19F3N4O3S
Molecular Weight512.51 g/mol
Exact Mass512.11
IUPAC Namemethyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4cn[nH]c4)ccc32)cc1O[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O3S/c1-14(17-5-3-4-6-18(17)25(26,27)28)35-21-10-22(36-23(21)24(33)34-2)32-13-29-19-9-15(7-8-20(19)32)16-11-30-31-12-16/h3-14H,1-2H3,(H,30,31)/t14-/m1/s1
InChIKeyTVNDNJYRHVYRAR-CQSZACIVSA-N
XLogP6.42
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 59799451) is methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(-c4cn[nH]c4)ccc32)cc1O[C@H](C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The InChIKey is TVNDNJYRHVYRAR-CQSZACIVSA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c1-14(17-5-3-4-6-18(17)25(26,27)28)35-21-10-22(36-23(21)24(33)34-2)32-13-29-19-9-15(7-8-20(19)32)16-11-30-31-12-16/h3-14H,1-2H3,(H,30,31)/t14-/m1/s1.
What are the key properties of methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 512.51 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 59799451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).