N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H23FN8 — CID 126484370

IUPACN-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(NCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12)c1ccccn1
InChIInChI=1S/C25H23FN8/c1-25(2,21-8-4-6-12-29-21)30-15-17-10-14-34-22(17)24(31-19-9-13-27-16-18(19)26)32-23(33-34)20-7-3-5-11-28-20/h3-14,16,30H,15H2,1-2H3,(H,27,31,32,33)
InChIKeyOSXBIOFAAZPBTB-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.49
Rot. Bonds7

About N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126484370) has the molecular formula C25H23FN8 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126484370
Molecular FormulaC25H23FN8
Molecular Weight454.51 g/mol
Exact Mass454.20
IUPAC NameN-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(NCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12)c1ccccn1
InChIInChI=1S/C25H23FN8/c1-25(2,21-8-4-6-12-29-21)30-15-17-10-14-34-22(17)24(31-19-9-13-27-16-18(19)26)32-23(33-34)20-7-3-5-11-28-20/h3-14,16,30H,15H2,1-2H3,(H,27,31,32,33)
InChIKeyOSXBIOFAAZPBTB-UHFFFAOYSA-N
XLogP4.49
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126484370) is N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)(NCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12)c1ccccn1.
What is the InChIKey of N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is OSXBIOFAAZPBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8/c1-25(2,21-8-4-6-12-29-21)30-15-17-10-14-34-22(17)24(31-19-9-13-27-16-18(19)26)32-23(33-34)20-7-3-5-11-28-20/h3-14,16,30H,15H2,1-2H3,(H,27,31,32,33).
What are the key properties of N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 454.51 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyridinyl)-2-pyridin-2-yl-5-[(2-pyridin-2-ylpropan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126484370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).