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

C20H17F3N6O3 — CID 171368594

IUPAC5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc(OCC(F)(F)F)cn3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C20H17F3N6O3/c21-20(22,23)9-32-10-1-2-15(25-7-10)12-5-11(12)13-6-16(28-29-4-3-24-17(13)29)14-8-26-19(31)27-18(14)30/h1-4,6-7,11-12,14H,5,8-9H2,(H2,26,27,30,31)/t11-,12-,14?/m0/s1
InChIKeyYLZMVDMGNIQJLN-VHBIQUBJSA-N
MW446.39 g/mol
LogP2.26
Rot. Bonds5

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

5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368594) has the molecular formula C20H17F3N6O3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368594
Molecular FormulaC20H17F3N6O3
Molecular Weight446.39 g/mol
Exact Mass446.13
IUPAC Name5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc(OCC(F)(F)F)cn3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C20H17F3N6O3/c21-20(22,23)9-32-10-1-2-15(25-7-10)12-5-11(12)13-6-16(28-29-4-3-24-17(13)29)14-8-26-19(31)27-18(14)30/h1-4,6-7,11-12,14H,5,8-9H2,(H2,26,27,30,31)/t11-,12-,14?/m0/s1
InChIKeyYLZMVDMGNIQJLN-VHBIQUBJSA-N
XLogP2.26
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368594) is 5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc(OCC(F)(F)F)cn3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is YLZMVDMGNIQJLN-VHBIQUBJSA-N. The full InChI is InChI=1S/C20H17F3N6O3/c21-20(22,23)9-32-10-1-2-15(25-7-10)12-5-11(12)13-6-16(28-29-4-3-24-17(13)29)14-8-26-19(31)27-18(14)30/h1-4,6-7,11-12,14H,5,8-9H2,(H2,26,27,30,31)/t11-,12-,14?/m0/s1.
What are the key properties of 5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 446.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1S,2S)-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).