ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C17H16ClFN4O2 — CID 23646535

IUPACethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc(F)c(Cl)c3)c2c1CC
InChIInChI=1S/C17H16ClFN4O2/c1-3-11-12(17(24)25-4-2)8-23-15(11)16(20-9-21-23)22-10-5-6-14(19)13(18)7-10/h5-9H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyDCVODVBLQRXBMG-UHFFFAOYSA-N
MW362.79 g/mol
LogP4.00
Rot. Bonds5

About ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 23646535) has the molecular formula C17H16ClFN4O2 and a molecular weight of 362.79 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID23646535
Molecular FormulaC17H16ClFN4O2
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC Nameethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc(F)c(Cl)c3)c2c1CC
InChIInChI=1S/C17H16ClFN4O2/c1-3-11-12(17(24)25-4-2)8-23-15(11)16(20-9-21-23)22-10-5-6-14(19)13(18)7-10/h5-9H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyDCVODVBLQRXBMG-UHFFFAOYSA-N
XLogP4.00
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 23646535) is ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3ccc(F)c(Cl)c3)c2c1CC.
What is the InChIKey of ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is DCVODVBLQRXBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2/c1-3-11-12(17(24)25-4-2)8-23-15(11)16(20-9-21-23)22-10-5-6-14(19)13(18)7-10/h5-9H,3-4H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 362.79 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 23646535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).