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

C27H28FN7O — CID 10152127

IUPAC[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]methanol
SMILESOCC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H28FN7O/c28-23-3-1-2-20(12-23)15-35-25-5-4-24(13-22(25)14-30-35)32-27-26-21(8-11-34(26)31-18-29-27)16-33-9-6-19(17-36)7-10-33/h1-5,8,11-14,18-19,36H,6-7,9-10,15-17H2,(H,29,31,32)
InChIKeySBXONFKDAMTOBD-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.21
Rot. Bonds7

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

[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]methanol (PubChem CID 10152127) has the molecular formula C27H28FN7O and a molecular weight of 485.57 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-yl]methanol.

Molecular Properties

Compound Name[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]methanol
PubChem CID10152127
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]methanol
SMILESOCC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H28FN7O/c28-23-3-1-2-20(12-23)15-35-25-5-4-24(13-22(25)14-30-35)32-27-26-21(8-11-34(26)31-18-29-27)16-33-9-6-19(17-36)7-10-33/h1-5,8,11-14,18-19,36H,6-7,9-10,15-17H2,(H,29,31,32)
InChIKeySBXONFKDAMTOBD-UHFFFAOYSA-N
XLogP4.21
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-yl]methanol?
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-yl]methanol (CID 10152127) is [1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]methanol.
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-yl]methanol?
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-yl]methanol is OCC1CCN(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-yl]methanol?
The InChIKey is SBXONFKDAMTOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c28-23-3-1-2-20(12-23)15-35-25-5-4-24(13-22(25)14-30-35)32-27-26-21(8-11-34(26)31-18-29-27)16-33-9-6-19(17-36)7-10-33/h1-5,8,11-14,18-19,36H,6-7,9-10,15-17H2,(H,29,31,32).
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-yl]methanol?
[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 485.57 g/mol, XLogP of 4.21, 7 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-yl]methanol is sourced from PubChem (CID 10152127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).