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

C22H18FN7O2 — CID 21049465

IUPAC[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C22H18FN7O2/c1-24-22(31)32-19-7-8-29-20(19)21(25-13-27-29)28-17-5-6-18-15(10-17)11-26-30(18)12-14-3-2-4-16(23)9-14/h2-11,13H,12H2,1H3,(H,24,31)(H,25,27,28)
InChIKeyFJFNDQMPHHYLNF-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.73
Rot. Bonds5

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

[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate (PubChem CID 21049465) has the molecular formula C22H18FN7O2 and a molecular weight of 431.43 g/mol. Its IUPAC name is [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate
PubChem CID21049465
Molecular FormulaC22H18FN7O2
Molecular Weight431.43 g/mol
Exact Mass431.15
IUPAC Name[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C22H18FN7O2/c1-24-22(31)32-19-7-8-29-20(19)21(25-13-27-29)28-17-5-6-18-15(10-17)11-26-30(18)12-14-3-2-4-16(23)9-14/h2-11,13H,12H2,1H3,(H,24,31)(H,25,27,28)
InChIKeyFJFNDQMPHHYLNF-UHFFFAOYSA-N
XLogP3.73
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate?
The IUPAC name of [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate (CID 21049465) is [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate.
What is the SMILES notation for [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate?
The canonical SMILES for [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate is CNC(=O)Oc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate?
The InChIKey is FJFNDQMPHHYLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2/c1-24-22(31)32-19-7-8-29-20(19)21(25-13-27-29)28-17-5-6-18-15(10-17)11-26-30(18)12-14-3-2-4-16(23)9-14/h2-11,13H,12H2,1H3,(H,24,31)(H,25,27,28).
What are the key properties of [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate?
[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate has a molecular weight of 431.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] N-methylcarbamate is sourced from PubChem (CID 21049465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).