[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate

C15H12F3N7O4 — CID 168861798

IUPAC[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate
SMILESNC(=O)O[C@H]1CN(c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3c(F)cnc23)CC1(F)F
InChIInChI=1S/C15H12F3N7O4/c16-10-3-20-11-8(24-4-9(29-13(19)27)15(17,18)5-24)1-7(23-25(10)11)6-2-21-14(28)22-12(6)26/h1-3,9H,4-5H2,(H2,19,27)(H2,21,22,26,28)/t9-/m0/s1
InChIKeyIUERQPYSVXLBIH-VIFPVBQESA-N
MW411.30 g/mol
LogP-0.17
Rot. Bonds3

About [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate

[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate (PubChem CID 168861798) has the molecular formula C15H12F3N7O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate
PubChem CID168861798
Molecular FormulaC15H12F3N7O4
Molecular Weight411.30 g/mol
Exact Mass411.09
IUPAC Name[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate
SMILESNC(=O)O[C@H]1CN(c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3c(F)cnc23)CC1(F)F
InChIInChI=1S/C15H12F3N7O4/c16-10-3-20-11-8(24-4-9(29-13(19)27)15(17,18)5-24)1-7(23-25(10)11)6-2-21-14(28)22-12(6)26/h1-3,9H,4-5H2,(H2,19,27)(H2,21,22,26,28)/t9-/m0/s1
InChIKeyIUERQPYSVXLBIH-VIFPVBQESA-N
XLogP-0.17
TPSA151.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate 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 [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate?
The IUPAC name of [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate (CID 168861798) is [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate is NC(=O)O[C@H]1CN(c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3c(F)cnc23)CC1(F)F.
What is the InChIKey of [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate?
The InChIKey is IUERQPYSVXLBIH-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12F3N7O4/c16-10-3-20-11-8(24-4-9(29-13(19)27)15(17,18)5-24)1-7(23-25(10)11)6-2-21-14(28)22-12(6)26/h1-3,9H,4-5H2,(H2,19,27)(H2,21,22,26,28)/t9-/m0/s1.
What are the key properties of [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate?
[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate has a molecular weight of 411.30 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate is sourced from PubChem (CID 168861798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).