5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H22FN7O — CID 10194801

IUPAC5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C23H22FN7O/c24-19-3-1-2-16(10-19)13-31-21-5-4-20(11-18(21)12-27-31)29-23-22-17(14-32-9-7-25)6-8-30(22)28-15-26-23/h1-6,8,10-12,15H,7,9,13-14,25H2,(H,26,28,29)
InChIKeyJFPGALAHAHQULC-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.49
Rot. Bonds8

About 5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 10194801) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is 5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID10194801
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C23H22FN7O/c24-19-3-1-2-16(10-19)13-31-21-5-4-20(11-18(21)12-27-31)29-23-22-17(14-32-9-7-25)6-8-30(22)28-15-26-23/h1-6,8,10-12,15H,7,9,13-14,25H2,(H,26,28,29)
InChIKeyJFPGALAHAHQULC-UHFFFAOYSA-N
XLogP3.49
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 10098508
CID 10115240
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CID 10116123
CID 10116123
CID 10117051
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CID 10151881
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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 10194801) is 5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of 5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JFPGALAHAHQULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c24-19-3-1-2-16(10-19)13-31-21-5-4-20(11-18(21)12-27-31)29-23-22-17(14-32-9-7-25)6-8-30(22)28-15-26-23/h1-6,8,10-12,15H,7,9,13-14,25H2,(H,26,28,29).
What are the key properties of 5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 431.48 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 10194801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).