5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C21H17F5N6O3 — CID 171368905

IUPAC5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3C[C@H](Oc4ccc(F)c(C(F)F)c4)C(F)(F)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C21H17F5N6O3/c22-13-2-1-10(5-11(13)17(23)24)35-16-8-31(9-21(16,25)26)15-6-14(30-32-4-3-27-18(15)32)12-7-28-20(34)29-19(12)33/h1-6,12,16-17H,7-9H2,(H2,28,29,33,34)/t12?,16-/m0/s1
InChIKeyVJGJEKOHDYSPLG-INSVYWFGSA-N
MW496.40 g/mol
LogP2.63
Rot. Bonds5

About 5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368905) has the molecular formula C21H17F5N6O3 and a molecular weight of 496.40 g/mol. Its IUPAC name is 5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368905
Molecular FormulaC21H17F5N6O3
Molecular Weight496.40 g/mol
Exact Mass496.13
IUPAC Name5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3C[C@H](Oc4ccc(F)c(C(F)F)c4)C(F)(F)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C21H17F5N6O3/c22-13-2-1-10(5-11(13)17(23)24)35-16-8-31(9-21(16,25)26)15-6-14(30-32-4-3-27-18(15)32)12-7-28-20(34)29-19(12)33/h1-6,12,16-17H,7-9H2,(H2,28,29,33,34)/t12?,16-/m0/s1
InChIKeyVJGJEKOHDYSPLG-INSVYWFGSA-N
XLogP2.63
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368905) is 5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc(N3C[C@H](Oc4ccc(F)c(C(F)F)c4)C(F)(F)C3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is VJGJEKOHDYSPLG-INSVYWFGSA-N. The full InChI is InChI=1S/C21H17F5N6O3/c22-13-2-1-10(5-11(13)17(23)24)35-16-8-31(9-21(16,25)26)15-6-14(30-32-4-3-27-18(15)32)12-7-28-20(34)29-19(12)33/h1-6,12,16-17H,7-9H2,(H2,28,29,33,34)/t12?,16-/m0/s1.
What are the key properties of 5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 496.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).