ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C24H21FN6O2 — CID 11655192

IUPACethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1C
InChIInChI=1S/C24H21FN6O2/c1-3-33-24(32)20-13-31-22(15(20)2)23(26-14-28-31)29-19-7-8-21-17(10-19)11-27-30(21)12-16-5-4-6-18(25)9-16/h4-11,13-14H,3,12H2,1-2H3,(H,26,28,29)
InChIKeyAYJQWHJJLVWBFT-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.50
Rot. Bonds6

About ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 11655192) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID11655192
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Nameethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1C
InChIInChI=1S/C24H21FN6O2/c1-3-33-24(32)20-13-31-22(15(20)2)23(26-14-28-31)29-19-7-8-21-17(10-19)11-27-30(21)12-16-5-4-6-18(25)9-16/h4-11,13-14H,3,12H2,1-2H3,(H,26,28,29)
InChIKeyAYJQWHJJLVWBFT-UHFFFAOYSA-N
XLogP4.50
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 11655192) is ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1C.
What is the InChIKey of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is AYJQWHJJLVWBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-3-33-24(32)20-13-31-22(15(20)2)23(26-14-28-31)29-19-7-8-21-17(10-19)11-27-30(21)12-16-5-4-6-18(25)9-16/h4-11,13-14H,3,12H2,1-2H3,(H,26,28,29).
What are the key properties of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 11655192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).