4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine

C29H32BFN6O2 — CID 174002013

IUPAC4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCC(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(B5OC(C)(C)C(C)(C)O5)cc34)CC2)nc1
InChIInChI=1S/C29H32BFN6O2/c1-19(20-6-8-24(31)9-7-20)22-15-32-27(33-16-22)36-12-10-21(11-13-36)26-25-14-23(17-37(25)35-18-34-26)30-38-28(2,3)29(4,5)39-30/h6-10,14-19H,11-13H2,1-5H3
InChIKeyZIYIFWAQJQDKQR-UHFFFAOYSA-N
MW526.43 g/mol
LogP4.40
Rot. Bonds5

About 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 174002013) has the molecular formula C29H32BFN6O2 and a molecular weight of 526.43 g/mol. Its IUPAC name is 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID174002013
Molecular FormulaC29H32BFN6O2
Molecular Weight526.43 g/mol
Exact Mass526.27
IUPAC Name4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCC(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(B5OC(C)(C)C(C)(C)O5)cc34)CC2)nc1
InChIInChI=1S/C29H32BFN6O2/c1-19(20-6-8-24(31)9-7-20)22-15-32-27(33-16-22)36-12-10-21(11-13-36)26-25-14-23(17-37(25)35-18-34-26)30-38-28(2,3)29(4,5)39-30/h6-10,14-19H,11-13H2,1-5H3
InChIKeyZIYIFWAQJQDKQR-UHFFFAOYSA-N
XLogP4.40
TPSA77.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 174002013) is 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine is CC(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(B5OC(C)(C)C(C)(C)O5)cc34)CC2)nc1.
What is the InChIKey of 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is ZIYIFWAQJQDKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BFN6O2/c1-19(20-6-8-24(31)9-7-20)22-15-32-27(33-16-22)36-12-10-21(11-13-36)26-25-14-23(17-37(25)35-18-34-26)30-38-28(2,3)29(4,5)39-30/h6-10,14-19H,11-13H2,1-5H3.
What are the key properties of 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 526.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 174002013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).