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

C25H23ClFN9 — CID 118033614

IUPAC4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6Cl)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C25H23ClFN9/c1-33-14-20(13-31-33)19-9-23-24(30-16-32-36(23)15-19)34-4-6-35(7-5-34)25-28-11-17(12-29-25)8-18-2-3-21(27)10-22(18)26/h2-3,9-16H,4-8H2,1H3
InChIKeyGFDDLLLKJRFLPI-UHFFFAOYSA-N
MW503.97 g/mol
LogP3.63
Rot. Bonds5

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

4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118033614) has the molecular formula C25H23ClFN9 and a molecular weight of 503.97 g/mol. Its IUPAC name is 4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118033614
Molecular FormulaC25H23ClFN9
Molecular Weight503.97 g/mol
Exact Mass503.17
IUPAC Name4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6Cl)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C25H23ClFN9/c1-33-14-20(13-31-33)19-9-23-24(30-16-32-36(23)15-19)34-4-6-35(7-5-34)25-28-11-17(12-29-25)8-18-2-3-21(27)10-22(18)26/h2-3,9-16H,4-8H2,1H3
InChIKeyGFDDLLLKJRFLPI-UHFFFAOYSA-N
XLogP3.63
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-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-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-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-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 118033614) is 4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-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-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-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-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is Cn1cc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6Cl)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of 4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is GFDDLLLKJRFLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN9/c1-33-14-20(13-31-33)19-9-23-24(30-16-32-36(23)15-19)34-4-6-35(7-5-34)25-28-11-17(12-29-25)8-18-2-3-21(27)10-22(18)26/h2-3,9-16H,4-8H2,1H3.
What are the key properties of 4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 503.97 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118033614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).