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

C27H21FN6S — CID 22390494

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CSc6ccccc6)c45)ccc32)c1
InChIInChI=1S/C27H21FN6S/c28-22-6-4-5-19(13-22)16-34-25-10-9-23(14-21(25)15-30-34)32-27-26-20(11-12-33(26)31-18-29-27)17-35-24-7-2-1-3-8-24/h1-15,18H,16-17H2,(H,29,31,32)
InChIKeyDMIXJENQFIFWTG-UHFFFAOYSA-N
MW480.57 g/mol
LogP6.30
Rot. Bonds7

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

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 22390494) has the molecular formula C27H21FN6S and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID22390494
Molecular FormulaC27H21FN6S
Molecular Weight480.57 g/mol
Exact Mass480.15
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CSc6ccccc6)c45)ccc32)c1
InChIInChI=1S/C27H21FN6S/c28-22-6-4-5-19(13-22)16-34-25-10-9-23(14-21(25)15-30-34)32-27-26-20(11-12-33(26)31-18-29-27)17-35-24-7-2-1-3-8-24/h1-15,18H,16-17H2,(H,29,31,32)
InChIKeyDMIXJENQFIFWTG-UHFFFAOYSA-N
XLogP6.30
TPSA60.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 22390494) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)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-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CSc6ccccc6)c45)ccc32)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is DMIXJENQFIFWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6S/c28-22-6-4-5-19(13-22)16-34-25-10-9-23(14-21(25)15-30-34)32-27-26-20(11-12-33(26)31-18-29-27)17-35-24-7-2-1-3-8-24/h1-15,18H,16-17H2,(H,29,31,32).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 480.57 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(phenylsulfanylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 22390494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).