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

C24H21ClFN9 — CID 130243470

IUPAC4-[4-[5-(2-chloro-4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(-c6ccc(F)cc6Cl)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C24H21ClFN9/c1-32-13-18(12-30-32)16-8-22-23(29-15-31-35(22)14-16)33-4-6-34(7-5-33)24-27-10-17(11-28-24)20-3-2-19(26)9-21(20)25/h2-3,8-15H,4-7H2,1H3
InChIKeyZOXNNZKGTBMCGM-UHFFFAOYSA-N
MW489.95 g/mol
LogP3.71
Rot. Bonds4

About 4-[4-[5-(2-chloro-4-fluorophenyl)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)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 130243470) has the molecular formula C24H21ClFN9 and a molecular weight of 489.95 g/mol. Its IUPAC name is 4-[4-[5-(2-chloro-4-fluorophenyl)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)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID130243470
Molecular FormulaC24H21ClFN9
Molecular Weight489.95 g/mol
Exact Mass489.16
IUPAC Name4-[4-[5-(2-chloro-4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(-c6ccc(F)cc6Cl)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C24H21ClFN9/c1-32-13-18(12-30-32)16-8-22-23(29-15-31-35(22)14-16)33-4-6-34(7-5-33)24-27-10-17(11-28-24)20-3-2-19(26)9-21(20)25/h2-3,8-15H,4-7H2,1H3
InChIKeyZOXNNZKGTBMCGM-UHFFFAOYSA-N
XLogP3.71
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.95
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-(2-chloro-4-fluorophenyl)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)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)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 130243470) is 4-[4-[5-(2-chloro-4-fluorophenyl)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)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)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is Cn1cc(-c2cc3c(N4CCN(c5ncc(-c6ccc(F)cc6Cl)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of 4-[4-[5-(2-chloro-4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is ZOXNNZKGTBMCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN9/c1-32-13-18(12-30-32)16-8-22-23(29-15-31-35(22)14-16)33-4-6-34(7-5-33)24-27-10-17(11-28-24)20-3-2-19(26)9-21(20)25/h2-3,8-15H,4-7H2,1H3.
What are the key properties of 4-[4-[5-(2-chloro-4-fluorophenyl)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)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 489.95 g/mol, XLogP of 3.71, 4 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)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 130243470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).