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

C21H25F2N7O3 — CID 170606790

IUPAC5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc3c(N4CC(OCCN5CCCCC5)C(F)(F)C4)ncnn3c2)c(=O)[nH]1
InChIInChI=1S/C21H25F2N7O3/c22-21(23)12-29(11-17(21)33-7-6-28-4-2-1-3-5-28)18-16-8-14(10-30(16)26-13-25-18)15-9-24-20(32)27-19(15)31/h8-10,13,17H,1-7,11-12H2,(H2,24,27,31,32)
InChIKeyOFYDQLQKXAQBEW-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.10
Rot. Bonds6

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

5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170606790) has the molecular formula C21H25F2N7O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID170606790
Molecular FormulaC21H25F2N7O3
Molecular Weight461.47 g/mol
Exact Mass461.20
IUPAC Name5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc3c(N4CC(OCCN5CCCCC5)C(F)(F)C4)ncnn3c2)c(=O)[nH]1
InChIInChI=1S/C21H25F2N7O3/c22-21(23)12-29(11-17(21)33-7-6-28-4-2-1-3-5-28)18-16-8-14(10-30(16)26-13-25-18)15-9-24-20(32)27-19(15)31/h8-10,13,17H,1-7,11-12H2,(H2,24,27,31,32)
InChIKeyOFYDQLQKXAQBEW-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-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione (CID 170606790) is 5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)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-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc3c(N4CC(OCCN5CCCCC5)C(F)(F)C4)ncnn3c2)c(=O)[nH]1.
What is the InChIKey of 5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is OFYDQLQKXAQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O3/c22-21(23)12-29(11-17(21)33-7-6-28-4-2-1-3-5-28)18-16-8-14(10-30(16)26-13-25-18)15-9-24-20(32)27-19(15)31/h8-10,13,17H,1-7,11-12H2,(H2,24,27,31,32).
What are the key properties of 5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[4-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)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-[3,3-difluoro-4-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170606790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).