5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C33H24F3N13O5 — CID 157033929

IUPAC5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(-n3ccc(F)c3)c3nccn3n2)c(=O)[nH]1.O=c1[nH]cc(-c2cc(N3C[C@@H](Oc4ccccn4)C(F)(F)C3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C19H15F2N7O3.C14H9FN6O2/c20-19(21)10-27(9-14(19)31-15-3-1-2-4-22-15)13-7-12(26-28-6-5-23-16(13)28)11-8-24-18(30)25-17(11)29;15-8-1-3-20(7-8)11-5-10(19-21-4-2-16-12(11)21)9-6-17-14(23)18-13(9)22/h1-8,14H,9-10H2,(H2,24,25,29,30);1-7H,(H2,17,18,22,23)/t14-;/m1./s1
InChIKeyCCRIMIYOAHICIF-PFEQFJNWSA-N
MW739.64 g/mol
LogP1.77
Rot. Bonds6

About 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157033929) has the molecular formula C33H24F3N13O5 and a molecular weight of 739.64 g/mol. Its IUPAC name is 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157033929
Molecular FormulaC33H24F3N13O5
Molecular Weight739.64 g/mol
Exact Mass739.20
IUPAC Name5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(-n3ccc(F)c3)c3nccn3n2)c(=O)[nH]1.O=c1[nH]cc(-c2cc(N3C[C@@H](Oc4ccccn4)C(F)(F)C3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C19H15F2N7O3.C14H9FN6O2/c20-19(21)10-27(9-14(19)31-15-3-1-2-4-22-15)13-7-12(26-28-6-5-23-16(13)28)11-8-24-18(30)25-17(11)29;15-8-1-3-20(7-8)11-5-10(19-21-4-2-16-12(11)21)9-6-17-14(23)18-13(9)22/h1-8,14H,9-10H2,(H2,24,25,29,30);1-7H,(H2,17,18,22,23)/t14-;/m1./s1
InChIKeyCCRIMIYOAHICIF-PFEQFJNWSA-N
XLogP1.77
TPSA222.11 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.64
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157033929) is 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc(-n3ccc(F)c3)c3nccn3n2)c(=O)[nH]1.O=c1[nH]cc(-c2cc(N3C[C@@H](Oc4ccccn4)C(F)(F)C3)c3nccn3n2)c(=O)[nH]1.
What is the InChIKey of 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is CCRIMIYOAHICIF-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H15F2N7O3.C14H9FN6O2/c20-19(21)10-27(9-14(19)31-15-3-1-2-4-22-15)13-7-12(26-28-6-5-23-16(13)28)11-8-24-18(30)25-17(11)29;15-8-1-3-20(7-8)11-5-10(19-21-4-2-16-12(11)21)9-6-17-14(23)18-13(9)22/h1-8,14H,9-10H2,(H2,24,25,29,30);1-7H,(H2,17,18,22,23)/t14-;/m1./s1.
What are the key properties of 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 739.64 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(4R)-3,3-difluoro-4-pyridin-2-yloxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;5-[8-(3-fluoropyrrol-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157033929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).