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

C19H14F3N5O2 — CID 171368686

IUPAC5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc(F)c(F)c3F)c3nccn3n2)C(=O)N1
InChIInChI=1S/C19H14F3N5O2/c20-13-2-1-8(15(21)16(13)22)9-5-10(9)11-6-14(26-27-4-3-23-17(11)27)12-7-24-19(29)25-18(12)28/h1-4,6,9-10,12H,5,7H2,(H2,24,25,28,29)/t9-,10+,12?/m1/s1
InChIKeyXXAHVTAGICWFQV-WFCWDVHWSA-N
MW401.35 g/mol
LogP2.34
Rot. Bonds3

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

5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368686) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368686
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc(F)c(F)c3F)c3nccn3n2)C(=O)N1
InChIInChI=1S/C19H14F3N5O2/c20-13-2-1-8(15(21)16(13)22)9-5-10(9)11-6-14(26-27-4-3-23-17(11)27)12-7-24-19(29)25-18(12)28/h1-4,6,9-10,12H,5,7H2,(H2,24,25,28,29)/t9-,10+,12?/m1/s1
InChIKeyXXAHVTAGICWFQV-WFCWDVHWSA-N
XLogP2.34
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368686) is 5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)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-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc(F)c(F)c3F)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is XXAHVTAGICWFQV-WFCWDVHWSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c20-13-2-1-8(15(21)16(13)22)9-5-10(9)11-6-14(26-27-4-3-23-17(11)27)12-7-24-19(29)25-18(12)28/h1-4,6,9-10,12H,5,7H2,(H2,24,25,28,29)/t9-,10+,12?/m1/s1.
What are the key properties of 5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 401.35 g/mol, XLogP of 2.34, 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-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).