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

C26H26FN7O — CID 10310843

IUPAC1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C26H26FN7O/c27-21-3-1-2-18(12-21)15-34-24-5-4-22(13-20(24)14-29-34)31-26-25-19(6-11-33(25)30-17-28-26)16-32-9-7-23(35)8-10-32/h1-6,11-14,17,23,35H,7-10,15-16H2,(H,28,30,31)
InChIKeyISWJWVDIXBDXGN-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.97
Rot. Bonds6

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

1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol (PubChem CID 10310843) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol
PubChem CID10310843
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C26H26FN7O/c27-21-3-1-2-18(12-21)15-34-24-5-4-22(13-20(24)14-29-34)31-26-25-19(6-11-33(25)30-17-28-26)16-32-9-7-23(35)8-10-32/h1-6,11-14,17,23,35H,7-10,15-16H2,(H,28,30,31)
InChIKeyISWJWVDIXBDXGN-UHFFFAOYSA-N
XLogP3.97
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol (CID 10310843) is 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol is OC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol?
The InChIKey is ISWJWVDIXBDXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c27-21-3-1-2-18(12-21)15-34-24-5-4-22(13-20(24)14-29-34)31-26-25-19(6-11-33(25)30-17-28-26)16-32-9-7-23(35)8-10-32/h1-6,11-14,17,23,35H,7-10,15-16H2,(H,28,30,31).
What are the key properties of 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol?
1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol has a molecular weight of 471.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 10310843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).