4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C24H22FN9O2S — CID 118032933

IUPAC4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(S(=O)(=O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C24H22FN9O2S/c1-31-14-18(11-29-31)17-10-22-23(28-16-30-34(22)15-17)32-6-8-33(9-7-32)24-26-12-21(13-27-24)37(35,36)20-4-2-19(25)3-5-20/h2-5,10-16H,6-9H2,1H3
InChIKeyABBQEQGZDDTUNR-UHFFFAOYSA-N
MW519.57 g/mol
LogP2.22
Rot. Bonds5

About 4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032933) has the molecular formula C24H22FN9O2S and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032933
Molecular FormulaC24H22FN9O2S
Molecular Weight519.57 g/mol
Exact Mass519.16
IUPAC Name4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(S(=O)(=O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C24H22FN9O2S/c1-31-14-18(11-29-31)17-10-22-23(28-16-30-34(22)15-17)32-6-8-33(9-7-32)24-26-12-21(13-27-24)37(35,36)20-4-2-19(25)3-5-20/h2-5,10-16H,6-9H2,1H3
InChIKeyABBQEQGZDDTUNR-UHFFFAOYSA-N
XLogP2.22
TPSA114.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 118032933) is 4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is Cn1cc(-c2cc3c(N4CCN(c5ncc(S(=O)(=O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of 4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is ABBQEQGZDDTUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN9O2S/c1-31-14-18(11-29-31)17-10-22-23(28-16-30-34(22)15-17)32-6-8-33(9-7-32)24-26-12-21(13-27-24)37(35,36)20-4-2-19(25)3-5-20/h2-5,10-16H,6-9H2,1H3.
What are the key properties of 4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 519.57 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).