5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C20H14F5N7O3 — CID 157034506

IUPAC5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]1
InChIInChI=1S/C20H14F5N7O3/c21-15-6-27-17-13(4-11(30-32(15)17)10-5-28-19(34)29-18(10)33)31-7-14(20(24,25)8-31)35-9-1-2-26-12(3-9)16(22)23/h1-6,14,16H,7-8H2,(H2,28,29,33,34)/t14-/m0/s1
InChIKeyBXXKNUKKYUFIME-AWEZNQCLSA-N
MW495.37 g/mol
LogP2.15
Rot. Bonds5

About 5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157034506) has the molecular formula C20H14F5N7O3 and a molecular weight of 495.37 g/mol. Its IUPAC name is 5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157034506
Molecular FormulaC20H14F5N7O3
Molecular Weight495.37 g/mol
Exact Mass495.11
IUPAC Name5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]1
InChIInChI=1S/C20H14F5N7O3/c21-15-6-27-17-13(4-11(30-32(15)17)10-5-28-19(34)29-18(10)33)31-7-14(20(24,25)8-31)35-9-1-2-26-12(3-9)16(22)23/h1-6,14,16H,7-8H2,(H2,28,29,33,34)/t14-/m0/s1
InChIKeyBXXKNUKKYUFIME-AWEZNQCLSA-N
XLogP2.15
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157034506) is 5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]1.
What is the InChIKey of 5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is BXXKNUKKYUFIME-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H14F5N7O3/c21-15-6-27-17-13(4-11(30-32(15)17)10-5-28-19(34)29-18(10)33)31-7-14(20(24,25)8-31)35-9-1-2-26-12(3-9)16(22)23/h1-6,14,16H,7-8H2,(H2,28,29,33,34)/t14-/m0/s1.
What are the key properties of 5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 495.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(4S)-4-[[2-(difluoromethyl)-4-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157034506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).