5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione

C17H13F2N7O3 — CID 170786600

IUPAC5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
SMILESCn1nc(O[C@H](c2ccccn2)C(F)F)c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc21
InChIInChI=1S/C17H13F2N7O3/c1-26-14-8(6-11(23-24-14)9-7-21-17(28)22-15(9)27)16(25-26)29-12(13(18)19)10-4-2-3-5-20-10/h2-7,12-13H,1H3,(H2,21,22,27,28)/t12-/m1/s1
InChIKeyMVKUGSRNIXHTGR-GFCCVEGCSA-N
MW401.33 g/mol
LogP1.19
Rot. Bonds5

About 5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione

5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170786600) has the molecular formula C17H13F2N7O3 and a molecular weight of 401.33 g/mol. Its IUPAC name is 5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
PubChem CID170786600
Molecular FormulaC17H13F2N7O3
Molecular Weight401.33 g/mol
Exact Mass401.10
IUPAC Name5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
SMILESCn1nc(O[C@H](c2ccccn2)C(F)F)c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc21
InChIInChI=1S/C17H13F2N7O3/c1-26-14-8(6-11(23-24-14)9-7-21-17(28)22-15(9)27)16(25-26)29-12(13(18)19)10-4-2-3-5-20-10/h2-7,12-13H,1H3,(H2,21,22,27,28)/t12-/m1/s1
InChIKeyMVKUGSRNIXHTGR-GFCCVEGCSA-N
XLogP1.19
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione (CID 170786600) is 5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione is Cn1nc(O[C@H](c2ccccn2)C(F)F)c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc21.
What is the InChIKey of 5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is MVKUGSRNIXHTGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H13F2N7O3/c1-26-14-8(6-11(23-24-14)9-7-21-17(28)22-15(9)27)16(25-26)29-12(13(18)19)10-4-2-3-5-20-10/h2-7,12-13H,1H3,(H2,21,22,27,28)/t12-/m1/s1.
What are the key properties of 5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 401.33 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170786600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).