N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide

C23H19FN8OS — CID 152862580

IUPACN-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
SMILESNc1cc(F)ccc1NC(=O)c1ccc(CSc2nc(Nc3ccn[nH]3)c3cccn3n2)cc1
InChIInChI=1S/C23H19FN8OS/c24-16-7-8-18(17(25)12-16)27-22(33)15-5-3-14(4-6-15)13-34-23-29-21(28-20-9-10-26-30-20)19-2-1-11-32(19)31-23/h1-12H,13,25H2,(H,27,33)(H2,26,28,29,30,31)
InChIKeyTXVJZAAZNYWZAA-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.46
Rot. Bonds7

About N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide

N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide (PubChem CID 152862580) has the molecular formula C23H19FN8OS and a molecular weight of 474.53 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
PubChem CID152862580
Molecular FormulaC23H19FN8OS
Molecular Weight474.53 g/mol
Exact Mass474.14
IUPAC NameN-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
SMILESNc1cc(F)ccc1NC(=O)c1ccc(CSc2nc(Nc3ccn[nH]3)c3cccn3n2)cc1
InChIInChI=1S/C23H19FN8OS/c24-16-7-8-18(17(25)12-16)27-22(33)15-5-3-14(4-6-15)13-34-23-29-21(28-20-9-10-26-30-20)19-2-1-11-32(19)31-23/h1-12H,13,25H2,(H,27,33)(H2,26,28,29,30,31)
InChIKeyTXVJZAAZNYWZAA-UHFFFAOYSA-N
XLogP4.46
TPSA126.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide (CID 152862580) is N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide is Nc1cc(F)ccc1NC(=O)c1ccc(CSc2nc(Nc3ccn[nH]3)c3cccn3n2)cc1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is TXVJZAAZNYWZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8OS/c24-16-7-8-18(17(25)12-16)27-22(33)15-5-3-14(4-6-15)13-34-23-29-21(28-20-9-10-26-30-20)19-2-1-11-32(19)31-23/h1-12H,13,25H2,(H,27,33)(H2,26,28,29,30,31).
What are the key properties of N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?
N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 474.53 g/mol, XLogP of 4.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 152862580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).