2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid

C24H22N6O2 — CID 23644675

IUPAC2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid
SMILESCCc1c(CC(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C24H22N6O2/c1-2-20-18(11-22(31)32)14-30-23(20)24(25-15-27-30)28-19-8-9-21-17(10-19)12-26-29(21)13-16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,31,32)(H,25,27,28)
InChIKeyNFCDGHRKDYRHJM-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.06
Rot. Bonds7

About 2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid

2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid (PubChem CID 23644675) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid
PubChem CID23644675
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid
SMILESCCc1c(CC(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C24H22N6O2/c1-2-20-18(11-22(31)32)14-30-23(20)24(25-15-27-30)28-19-8-9-21-17(10-19)12-26-29(21)13-16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,31,32)(H,25,27,28)
InChIKeyNFCDGHRKDYRHJM-UHFFFAOYSA-N
XLogP4.06
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid?
The IUPAC name of 2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid (CID 23644675) is 2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid?
The canonical SMILES for 2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid is CCc1c(CC(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12.
What is the InChIKey of 2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid?
The InChIKey is NFCDGHRKDYRHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-2-20-18(11-22(31)32)14-30-23(20)24(25-15-27-30)28-19-8-9-21-17(10-19)12-26-29(21)13-16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,31,32)(H,25,27,28).
What are the key properties of 2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid?
2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid has a molecular weight of 426.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]acetic acid is sourced from PubChem (CID 23644675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).