ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate

C24H22F3N7O2 — CID 69094270

IUPACethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cncc(N2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)n1
InChIInChI=1S/C24H22F3N7O2/c1-2-36-23(35)19-13-28-14-21(30-19)34-9-7-33(8-10-34)20-6-3-15(12-29-20)22-31-17-5-4-16(24(25,26)27)11-18(17)32-22/h3-6,11-14H,2,7-10H2,1H3,(H,31,32)
InChIKeyYKVVQDIEZRRRCY-UHFFFAOYSA-N
MW497.48 g/mol
LogP3.94
Rot. Bonds5

About ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate

ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 69094270) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID69094270
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Nameethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cncc(N2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)n1
InChIInChI=1S/C24H22F3N7O2/c1-2-36-23(35)19-13-28-14-21(30-19)34-9-7-33(8-10-34)20-6-3-15(12-29-20)22-31-17-5-4-16(24(25,26)27)11-18(17)32-22/h3-6,11-14H,2,7-10H2,1H3,(H,31,32)
InChIKeyYKVVQDIEZRRRCY-UHFFFAOYSA-N
XLogP3.94
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate (CID 69094270) is ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate is CCOC(=O)c1cncc(N2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)n1.
What is the InChIKey of ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is YKVVQDIEZRRRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-2-36-23(35)19-13-28-14-21(30-19)34-9-7-33(8-10-34)20-6-3-15(12-29-20)22-31-17-5-4-16(24(25,26)27)11-18(17)32-22/h3-6,11-14H,2,7-10H2,1H3,(H,31,32).
What are the key properties of ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate?
ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 497.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 69094270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).