(6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol

C26H27FN8O — CID 10117051

IUPAC(6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol
SMILESO[C@@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIInChI=1S/C26H27FN8O/c27-21-3-1-2-18(10-21)14-35-24-5-4-22(11-20(24)12-30-35)32-26-25-19(6-8-34(25)31-17-29-26)15-33-9-7-28-13-23(36)16-33/h1-6,8,10-12,17,23,28,36H,7,9,13-16H2,(H,29,31,32)/t23-/m1/s1
InChIKeyJIGUCXPMOHEAMU-HSZRJFAPSA-N
MW486.56 g/mol
LogP2.78
Rot. Bonds6

About (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol

(6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol (PubChem CID 10117051) has the molecular formula C26H27FN8O and a molecular weight of 486.56 g/mol. Its IUPAC name is (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol
PubChem CID10117051
Molecular FormulaC26H27FN8O
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name(6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol
SMILESO[C@@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIInChI=1S/C26H27FN8O/c27-21-3-1-2-18(10-21)14-35-24-5-4-22(11-20(24)12-30-35)32-26-25-19(6-8-34(25)31-17-29-26)15-33-9-7-28-13-23(36)16-33/h1-6,8,10-12,17,23,28,36H,7,9,13-16H2,(H,29,31,32)/t23-/m1/s1
InChIKeyJIGUCXPMOHEAMU-HSZRJFAPSA-N
XLogP2.78
TPSA95.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol?
The IUPAC name of (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol (CID 10117051) is (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol is O[C@@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1.
What is the InChIKey of (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol?
The InChIKey is JIGUCXPMOHEAMU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27FN8O/c27-21-3-1-2-18(10-21)14-35-24-5-4-22(11-20(24)12-30-35)32-26-25-19(6-8-34(25)31-17-29-26)15-33-9-7-28-13-23(36)16-33/h1-6,8,10-12,17,23,28,36H,7,9,13-16H2,(H,29,31,32)/t23-/m1/s1.
What are the key properties of (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol?
(6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol has a molecular weight of 486.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 10117051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).