N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine

C21H19FN6O — CID 70849412

IUPACN-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ccn2ncnc(Nc3ccc4c(cnn4CC4C=CC=C(F)C4)c3)c12
InChIInChI=1S/C21H19FN6O/c1-29-19-7-8-27-20(19)21(23-13-25-27)26-17-5-6-18-15(10-17)11-24-28(18)12-14-3-2-4-16(22)9-14/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,25,26)
InChIKeyZZQKWEYJEUUKBS-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.26
Rot. Bonds5

About N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 70849412) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID70849412
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC NameN-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ccn2ncnc(Nc3ccc4c(cnn4CC4C=CC=C(F)C4)c3)c12
InChIInChI=1S/C21H19FN6O/c1-29-19-7-8-27-20(19)21(23-13-25-27)26-17-5-6-18-15(10-17)11-24-28(18)12-14-3-2-4-16(22)9-14/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,25,26)
InChIKeyZZQKWEYJEUUKBS-UHFFFAOYSA-N
XLogP4.26
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 70849412) is N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1ccn2ncnc(Nc3ccc4c(cnn4CC4C=CC=C(F)C4)c3)c12.
What is the InChIKey of N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ZZQKWEYJEUUKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-29-19-7-8-27-20(19)21(23-13-25-27)26-17-5-6-18-15(10-17)11-24-28(18)12-14-3-2-4-16(22)9-14/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,25,26).
What are the key properties of N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 390.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]indazol-5-yl]-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 70849412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).