ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate

C20H16F3N5O2 — CID 25057155

IUPACethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate
SMILESCCOC(=O)Cc1ccn(-c2cncc(-n3ncc4ccc(C(F)(F)F)cc43)n2)c1
InChIInChI=1S/C20H16F3N5O2/c1-2-30-19(29)7-13-5-6-27(12-13)17-10-24-11-18(26-17)28-16-8-15(20(21,22)23)4-3-14(16)9-25-28/h3-6,8-12H,2,7H2,1H3
InChIKeyLHMPZJWAVXHVPF-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.73
Rot. Bonds5

About ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate

ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate (PubChem CID 25057155) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate
PubChem CID25057155
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Nameethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate
SMILESCCOC(=O)Cc1ccn(-c2cncc(-n3ncc4ccc(C(F)(F)F)cc43)n2)c1
InChIInChI=1S/C20H16F3N5O2/c1-2-30-19(29)7-13-5-6-27(12-13)17-10-24-11-18(26-17)28-16-8-15(20(21,22)23)4-3-14(16)9-25-28/h3-6,8-12H,2,7H2,1H3
InChIKeyLHMPZJWAVXHVPF-UHFFFAOYSA-N
XLogP3.73
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate (CID 25057155) is ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate is CCOC(=O)Cc1ccn(-c2cncc(-n3ncc4ccc(C(F)(F)F)cc43)n2)c1.
What is the InChIKey of ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate?
The InChIKey is LHMPZJWAVXHVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-2-30-19(29)7-13-5-6-27(12-13)17-10-24-11-18(26-17)28-16-8-15(20(21,22)23)4-3-14(16)9-25-28/h3-6,8-12H,2,7H2,1H3.
What are the key properties of ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate?
ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate has a molecular weight of 415.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[6-[6-(trifluoromethyl)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetate is sourced from PubChem (CID 25057155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).