(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone

C25H22FN9O — CID 118022251

IUPAC(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(C(=O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C25H22FN9O/c1-32-14-20(13-30-32)18-10-22-24(29-16-31-35(22)15-18)33-6-8-34(9-7-33)25-27-11-19(12-28-25)23(36)17-2-4-21(26)5-3-17/h2-5,10-16H,6-9H2,1H3
InChIKeyRVRZPTKIUYWHEN-UHFFFAOYSA-N
MW483.51 g/mol
LogP2.62
Rot. Bonds5

About (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone

(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone (PubChem CID 118022251) has the molecular formula C25H22FN9O and a molecular weight of 483.51 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone
PubChem CID118022251
Molecular FormulaC25H22FN9O
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Name(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(C(=O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C25H22FN9O/c1-32-14-20(13-30-32)18-10-22-24(29-16-31-35(22)15-18)33-6-8-34(9-7-33)25-27-11-19(12-28-25)23(36)17-2-4-21(26)5-3-17/h2-5,10-16H,6-9H2,1H3
InChIKeyRVRZPTKIUYWHEN-UHFFFAOYSA-N
XLogP2.62
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone (CID 118022251) is (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone is Cn1cc(-c2cc3c(N4CCN(c5ncc(C(=O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone?
The InChIKey is RVRZPTKIUYWHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN9O/c1-32-14-20(13-30-32)18-10-22-24(29-16-31-35(22)15-18)33-6-8-34(9-7-33)25-27-11-19(12-28-25)23(36)17-2-4-21(26)5-3-17/h2-5,10-16H,6-9H2,1H3.
What are the key properties of (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone?
(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone has a molecular weight of 483.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone is sourced from PubChem (CID 118022251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).