N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide

C21H17F2N6O2+ — CID 135960661

IUPACN-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
SMILESN/C(=N\c1ccc(OC2=NC=N[N+]3=CC=CC23)c(F)c1)NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H16F2N6O2/c22-14-5-3-13(4-6-14)10-19(30)28-21(24)27-15-7-8-18(16(23)11-15)31-20-17-2-1-9-29(17)26-12-25-20/h1-9,11-12,17H,10H2,(H2-,24,27,28,30)/p+1
InChIKeyXXECDFOUTNPIOC-UHFFFAOYSA-O
MW423.40 g/mol
LogP2.03
Rot. Bonds4

About N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide

N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 135960661) has the molecular formula C21H17F2N6O2+ and a molecular weight of 423.40 g/mol. Its IUPAC name is N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
PubChem CID135960661
Molecular FormulaC21H17F2N6O2+
Molecular Weight423.40 g/mol
Exact Mass423.14
IUPAC NameN-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
SMILESN/C(=N\c1ccc(OC2=NC=N[N+]3=CC=CC23)c(F)c1)NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H16F2N6O2/c22-14-5-3-13(4-6-14)10-19(30)28-21(24)27-15-7-8-18(16(23)11-15)31-20-17-2-1-9-29(17)26-12-25-20/h1-9,11-12,17H,10H2,(H2-,24,27,28,30)/p+1
InChIKeyXXECDFOUTNPIOC-UHFFFAOYSA-O
XLogP2.03
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide (CID 135960661) is N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide is N/C(=N\c1ccc(OC2=NC=N[N+]3=CC=CC23)c(F)c1)NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is XXECDFOUTNPIOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16F2N6O2/c22-14-5-3-13(4-6-14)10-19(30)28-21(24)27-15-7-8-18(16(23)11-15)31-20-17-2-1-9-29(17)26-12-25-20/h1-9,11-12,17H,10H2,(H2-,24,27,28,30)/p+1.
What are the key properties of N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide?
N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 423.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 135960661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).