[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate

C19H23F2N7O5 — CID 171368763

IUPAC[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@@H](C)NC(=O)O[C@H]1CN(c2cc(C3CNC(=O)NC3=O)nn3ccnc23)CC1(F)F
InChIInChI=1S/C19H23F2N7O5/c1-10(8-32-2)24-18(31)33-14-7-27(9-19(14,20)21)13-5-12(26-28-4-3-22-15(13)28)11-6-23-17(30)25-16(11)29/h3-5,10-11,14H,6-9H2,1-2H3,(H,24,31)(H2,23,25,29,30)/t10-,11?,14+/m1/s1
InChIKeySFFOXXCXECOHDV-JENJKZFGSA-N
MW467.43 g/mol
LogP0.24
Rot. Bonds6

About [(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate

[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate (PubChem CID 171368763) has the molecular formula C19H23F2N7O5 and a molecular weight of 467.43 g/mol. Its IUPAC name is [(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate
PubChem CID171368763
Molecular FormulaC19H23F2N7O5
Molecular Weight467.43 g/mol
Exact Mass467.17
IUPAC Name[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@@H](C)NC(=O)O[C@H]1CN(c2cc(C3CNC(=O)NC3=O)nn3ccnc23)CC1(F)F
InChIInChI=1S/C19H23F2N7O5/c1-10(8-32-2)24-18(31)33-14-7-27(9-19(14,20)21)13-5-12(26-28-4-3-22-15(13)28)11-6-23-17(30)25-16(11)29/h3-5,10-11,14H,6-9H2,1-2H3,(H,24,31)(H2,23,25,29,30)/t10-,11?,14+/m1/s1
InChIKeySFFOXXCXECOHDV-JENJKZFGSA-N
XLogP0.24
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The IUPAC name of [(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate (CID 171368763) is [(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate.
What is the SMILES notation for [(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The canonical SMILES for [(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate is COC[C@@H](C)NC(=O)O[C@H]1CN(c2cc(C3CNC(=O)NC3=O)nn3ccnc23)CC1(F)F.
What is the InChIKey of [(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The InChIKey is SFFOXXCXECOHDV-JENJKZFGSA-N. The full InChI is InChI=1S/C19H23F2N7O5/c1-10(8-32-2)24-18(31)33-14-7-27(9-19(14,20)21)13-5-12(26-28-4-3-22-15(13)28)11-6-23-17(30)25-16(11)29/h3-5,10-11,14H,6-9H2,1-2H3,(H,24,31)(H2,23,25,29,30)/t10-,11?,14+/m1/s1.
What are the key properties of [(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate has a molecular weight of 467.43 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 171368763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).