N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H25FN8 — CID 10115240

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCNCC6)c45)ccc32)c1
InChIInChI=1S/C25H25FN8/c26-21-3-1-2-18(12-21)15-34-23-5-4-22(13-20(23)14-29-34)31-25-24-19(6-9-33(24)30-17-28-25)16-32-10-7-27-8-11-32/h1-6,9,12-14,17,27H,7-8,10-11,15-16H2,(H,28,30,31)
InChIKeyZCTRJOQXUHMAGQ-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.42
Rot. Bonds6

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 10115240) has the molecular formula C25H25FN8 and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID10115240
Molecular FormulaC25H25FN8
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCNCC6)c45)ccc32)c1
InChIInChI=1S/C25H25FN8/c26-21-3-1-2-18(12-21)15-34-23-5-4-22(13-20(23)14-29-34)31-25-24-19(6-9-33(24)30-17-28-25)16-32-10-7-27-8-11-32/h1-6,9,12-14,17,27H,7-8,10-11,15-16H2,(H,28,30,31)
InChIKeyZCTRJOQXUHMAGQ-UHFFFAOYSA-N
XLogP3.42
TPSA75.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 10115240) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCNCC6)c45)ccc32)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ZCTRJOQXUHMAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8/c26-21-3-1-2-18(12-21)15-34-23-5-4-22(13-20(23)14-29-34)31-25-24-19(6-9-33(24)30-17-28-25)16-32-10-7-27-8-11-32/h1-6,9,12-14,17,27H,7-8,10-11,15-16H2,(H,28,30,31).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 456.53 g/mol, XLogP of 3.42, 6 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-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 10115240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).