ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C17H12F3N5O2 — CID 71599243

IUPACethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc4n[nH]c(C(F)(F)F)c4c3)c12
InChIInChI=1S/C17H12F3N5O2/c1-2-27-16(26)10-6-21-15-12(10)13(22-7-23-15)8-3-4-11-9(5-8)14(25-24-11)17(18,19)20/h3-7H,2H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyLIRAZLNSODCQAZ-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.70
Rot. Bonds3

About ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599243) has the molecular formula C17H12F3N5O2 and a molecular weight of 375.31 g/mol. Its IUPAC name is ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599243
Molecular FormulaC17H12F3N5O2
Molecular Weight375.31 g/mol
Exact Mass375.09
IUPAC Nameethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc4n[nH]c(C(F)(F)F)c4c3)c12
InChIInChI=1S/C17H12F3N5O2/c1-2-27-16(26)10-6-21-15-12(10)13(22-7-23-15)8-3-4-11-9(5-8)14(25-24-11)17(18,19)20/h3-7H,2H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyLIRAZLNSODCQAZ-UHFFFAOYSA-N
XLogP3.70
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599243) is ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3ccc4n[nH]c(C(F)(F)F)c4c3)c12.
What is the InChIKey of ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is LIRAZLNSODCQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2/c1-2-27-16(26)10-6-21-15-12(10)13(22-7-23-15)8-3-4-11-9(5-8)14(25-24-11)17(18,19)20/h3-7H,2H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 375.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).