5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione

C21H25F2N7O3 — CID 170606701

IUPAC5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc3c(N4CCC(OCCN5CCC(F)(F)CC5)C4)ncnn3c2)c(=O)[nH]1
InChIInChI=1S/C21H25F2N7O3/c22-21(23)2-5-28(6-3-21)7-8-33-15-1-4-29(12-15)18-17-9-14(11-30(17)26-13-25-18)16-10-24-20(32)27-19(16)31/h9-11,13,15H,1-8,12H2,(H2,24,27,31,32)
InChIKeyUBRLXMFDZCAONZ-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.10
Rot. Bonds6

About 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione

5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170606701) has the molecular formula C21H25F2N7O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID170606701
Molecular FormulaC21H25F2N7O3
Molecular Weight461.47 g/mol
Exact Mass461.20
IUPAC Name5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc3c(N4CCC(OCCN5CCC(F)(F)CC5)C4)ncnn3c2)c(=O)[nH]1
InChIInChI=1S/C21H25F2N7O3/c22-21(23)2-5-28(6-3-21)7-8-33-15-1-4-29(12-15)18-17-9-14(11-30(17)26-13-25-18)16-10-24-20(32)27-19(16)31/h9-11,13,15H,1-8,12H2,(H2,24,27,31,32)
InChIKeyUBRLXMFDZCAONZ-UHFFFAOYSA-N
XLogP1.10
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione 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 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione (CID 170606701) is 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc3c(N4CCC(OCCN5CCC(F)(F)CC5)C4)ncnn3c2)c(=O)[nH]1.
What is the InChIKey of 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is UBRLXMFDZCAONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O3/c22-21(23)2-5-28(6-3-21)7-8-33-15-1-4-29(12-15)18-17-9-14(11-30(17)26-13-25-18)16-10-24-20(32)27-19(16)31/h9-11,13,15H,1-8,12H2,(H2,24,27,31,32).
What are the key properties of 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 461.47 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170606701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).