5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C20H13F4N5O2 — CID 157032352

IUPAC5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3ccc(F)c(C(F)(F)F)c3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C20H13F4N5O2/c21-15-2-1-9(5-14(15)20(22,23)24)10-6-11(10)12-7-16(28-29-4-3-25-17(12)29)13-8-26-19(31)27-18(13)30/h1-5,7-8,10-11H,6H2,(H2,26,27,30,31)/t10-,11+/m1/s1
InChIKeyQKMKTZLEGBEIMX-MNOVXSKESA-N
MW431.35 g/mol
LogP3.20
Rot. Bonds3

About 5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157032352) has the molecular formula C20H13F4N5O2 and a molecular weight of 431.35 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157032352
Molecular FormulaC20H13F4N5O2
Molecular Weight431.35 g/mol
Exact Mass431.10
IUPAC Name5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3ccc(F)c(C(F)(F)F)c3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C20H13F4N5O2/c21-15-2-1-9(5-14(15)20(22,23)24)10-6-11(10)12-7-16(28-29-4-3-25-17(12)29)13-8-26-19(31)27-18(13)30/h1-5,7-8,10-11H,6H2,(H2,26,27,30,31)/t10-,11+/m1/s1
InChIKeyQKMKTZLEGBEIMX-MNOVXSKESA-N
XLogP3.20
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157032352) is 5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3ccc(F)c(C(F)(F)F)c3)c3nccn3n2)c(=O)[nH]1.
What is the InChIKey of 5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is QKMKTZLEGBEIMX-MNOVXSKESA-N. The full InChI is InChI=1S/C20H13F4N5O2/c21-15-2-1-9(5-14(15)20(22,23)24)10-6-11(10)12-7-16(28-29-4-3-25-17(12)29)13-8-26-19(31)27-18(13)30/h1-5,7-8,10-11H,6H2,(H2,26,27,30,31)/t10-,11+/m1/s1.
What are the key properties of 5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 431.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157032352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).