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

C26H23FN6O2 — CID 21049462

IUPAC4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one
SMILESO=C1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C26H23FN6O2/c27-19-3-1-2-17(12-19)15-33-23-9-4-20(13-18(23)14-29-33)31-26-25-24(10-11-32(25)30-16-28-26)35-22-7-5-21(34)6-8-22/h1-4,9-14,16,22H,5-8,15H2,(H,28,30,31)
InChIKeyQOCVWQGJRWSHAU-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.90
Rot. Bonds6

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

4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one (PubChem CID 21049462) has the molecular formula C26H23FN6O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one
PubChem CID21049462
Molecular FormulaC26H23FN6O2
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC Name4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one
SMILESO=C1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C26H23FN6O2/c27-19-3-1-2-17(12-19)15-33-23-9-4-20(13-18(23)14-29-33)31-26-25-24(10-11-32(25)30-16-28-26)35-22-7-5-21(34)6-8-22/h1-4,9-14,16,22H,5-8,15H2,(H,28,30,31)
InChIKeyQOCVWQGJRWSHAU-UHFFFAOYSA-N
XLogP4.90
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one (CID 21049462) is 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one is O=C1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one?
The InChIKey is QOCVWQGJRWSHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2/c27-19-3-1-2-17(12-19)15-33-23-9-4-20(13-18(23)14-29-33)31-26-25-24(10-11-32(25)30-16-28-26)35-22-7-5-21(34)6-8-22/h1-4,9-14,16,22H,5-8,15H2,(H,28,30,31).
What are the key properties of 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one?
4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one has a molecular weight of 470.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one is sourced from PubChem (CID 21049462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).