N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine

C27H25FN8O — CID 21049487

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILES[C-]#[N+]NC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H25FN8O/c1-29-34-21-5-8-23(9-6-21)37-25-11-12-35-26(25)27(30-17-32-35)33-22-7-10-24-19(14-22)15-31-36(24)16-18-3-2-4-20(28)13-18/h2-4,7,10-15,17,21,23,34H,5-6,8-9,16H2,(H,30,32,33)
InChIKeyYVTDLXLVHJYDEV-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.12
Rot. Bonds7

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 21049487) has the molecular formula C27H25FN8O and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID21049487
Molecular FormulaC27H25FN8O
Molecular Weight496.55 g/mol
Exact Mass496.21
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILES[C-]#[N+]NC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H25FN8O/c1-29-34-21-5-8-23(9-6-21)37-25-11-12-35-26(25)27(30-17-32-35)33-22-7-10-24-19(14-22)15-31-36(24)16-18-3-2-4-20(28)13-18/h2-4,7,10-15,17,21,23,34H,5-6,8-9,16H2,(H,30,32,33)
InChIKeyYVTDLXLVHJYDEV-UHFFFAOYSA-N
XLogP5.12
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 21049487) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine is [C-]#[N+]NC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is YVTDLXLVHJYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O/c1-29-34-21-5-8-23(9-6-21)37-25-11-12-35-26(25)27(30-17-32-35)33-22-7-10-24-19(14-22)15-31-36(24)16-18-3-2-4-20(28)13-18/h2-4,7,10-15,17,21,23,34H,5-6,8-9,16H2,(H,30,32,33).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 496.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(isocyanoamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 21049487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).