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

C20H17F4N7O3 — CID 171368574

IUPAC5-[8-[(4S)-4-[[4-(difluoromethyl)-2-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3C[C@H](Oc4cc(C(F)F)ccn4)C(F)(F)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C20H17F4N7O3/c21-16(22)10-1-2-25-15(5-10)34-14-8-30(9-20(14,23)24)13-6-12(29-31-4-3-26-17(13)31)11-7-27-19(33)28-18(11)32/h1-6,11,14,16H,7-9H2,(H2,27,28,32,33)/t11?,14-/m0/s1
InChIKeyUYDQKGYSMKRAEG-IAXJKZSUSA-N
MW479.39 g/mol
LogP1.89
Rot. Bonds5

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

5-[8-[(4S)-4-[[4-(difluoromethyl)-2-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368574) has the molecular formula C20H17F4N7O3 and a molecular weight of 479.39 g/mol. Its IUPAC name is 5-[8-[(4S)-4-[[4-(difluoromethyl)-2-pyridinyl]oxy]-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-[[4-(difluoromethyl)-2-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368574
Molecular FormulaC20H17F4N7O3
Molecular Weight479.39 g/mol
Exact Mass479.13
IUPAC Name5-[8-[(4S)-4-[[4-(difluoromethyl)-2-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3C[C@H](Oc4cc(C(F)F)ccn4)C(F)(F)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C20H17F4N7O3/c21-16(22)10-1-2-25-15(5-10)34-14-8-30(9-20(14,23)24)13-6-12(29-31-4-3-26-17(13)31)11-7-27-19(33)28-18(11)32/h1-6,11,14,16H,7-9H2,(H2,27,28,32,33)/t11?,14-/m0/s1
InChIKeyUYDQKGYSMKRAEG-IAXJKZSUSA-N
XLogP1.89
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 51.89
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-[[4-(difluoromethyl)-2-pyridinyl]oxy]-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-[[4-(difluoromethyl)-2-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368574) is 5-[8-[(4S)-4-[[4-(difluoromethyl)-2-pyridinyl]oxy]-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-[[4-(difluoromethyl)-2-pyridinyl]oxy]-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-[[4-(difluoromethyl)-2-pyridinyl]oxy]-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](Oc4cc(C(F)F)ccn4)C(F)(F)C3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(4S)-4-[[4-(difluoromethyl)-2-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is UYDQKGYSMKRAEG-IAXJKZSUSA-N. The full InChI is InChI=1S/C20H17F4N7O3/c21-16(22)10-1-2-25-15(5-10)34-14-8-30(9-20(14,23)24)13-6-12(29-31-4-3-26-17(13)31)11-7-27-19(33)28-18(11)32/h1-6,11,14,16H,7-9H2,(H2,27,28,32,33)/t11?,14-/m0/s1.
What are the key properties of 5-[8-[(4S)-4-[[4-(difluoromethyl)-2-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(4S)-4-[[4-(difluoromethyl)-2-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 479.39 g/mol, XLogP of 1.89, 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-[[4-(difluoromethyl)-2-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).