(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone

C17H13FN6O — CID 66985005

IUPAC(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone
SMILESCc1cc(Nc2nc(C(=O)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C17H13FN6O/c1-10-9-13(23-22-10)19-17-21-16(20-14-3-2-8-24(14)17)15(25)11-4-6-12(18)7-5-11/h2-9H,1H3,(H2,19,20,21,22,23)
InChIKeyKCBPVJZTIYBCEB-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.87
Rot. Bonds4

About (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone

(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone (PubChem CID 66985005) has the molecular formula C17H13FN6O and a molecular weight of 336.33 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone
PubChem CID66985005
Molecular FormulaC17H13FN6O
Molecular Weight336.33 g/mol
Exact Mass336.11
IUPAC Name(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone
SMILESCc1cc(Nc2nc(C(=O)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C17H13FN6O/c1-10-9-13(23-22-10)19-17-21-16(20-14-3-2-8-24(14)17)15(25)11-4-6-12(18)7-5-11/h2-9H,1H3,(H2,19,20,21,22,23)
InChIKeyKCBPVJZTIYBCEB-UHFFFAOYSA-N
XLogP2.87
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone (CID 66985005) is (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone is Cc1cc(Nc2nc(C(=O)c3ccc(F)cc3)nc3cccn23)n[nH]1.
What is the InChIKey of (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone?
The InChIKey is KCBPVJZTIYBCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O/c1-10-9-13(23-22-10)19-17-21-16(20-14-3-2-8-24(14)17)15(25)11-4-6-12(18)7-5-11/h2-9H,1H3,(H2,19,20,21,22,23).
What are the key properties of (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone?
(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone has a molecular weight of 336.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone is sourced from PubChem (CID 66985005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).