5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C25H21F3N6O2 — CID 171368837

IUPAC5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3cc(CCC(F)(F)F)c4cccnc4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C25H21F3N6O2/c26-25(27,28)4-3-13-8-14(9-20-15(13)2-1-5-29-20)16-10-17(16)18-11-21(33-34-7-6-30-22(18)34)19-12-31-24(36)32-23(19)35/h1-2,5-9,11,16-17,19H,3-4,10,12H2,(H2,31,32,35,36)/t16-,17+,19?/m1/s1
InChIKeyRHHXOIZHLXGHNG-FQZXCLDYSA-N
MW494.48 g/mol
LogP3.97
Rot. Bonds5

About 5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368837) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368837
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3cc(CCC(F)(F)F)c4cccnc4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C25H21F3N6O2/c26-25(27,28)4-3-13-8-14(9-20-15(13)2-1-5-29-20)16-10-17(16)18-11-21(33-34-7-6-30-22(18)34)19-12-31-24(36)32-23(19)35/h1-2,5-9,11,16-17,19H,3-4,10,12H2,(H2,31,32,35,36)/t16-,17+,19?/m1/s1
InChIKeyRHHXOIZHLXGHNG-FQZXCLDYSA-N
XLogP3.97
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]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-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368837) is 5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]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-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc([C@H]3C[C@@H]3c3cc(CCC(F)(F)F)c4cccnc4c3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is RHHXOIZHLXGHNG-FQZXCLDYSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c26-25(27,28)4-3-13-8-14(9-20-15(13)2-1-5-29-20)16-10-17(16)18-11-21(33-34-7-6-30-22(18)34)19-12-31-24(36)32-23(19)35/h1-2,5-9,11,16-17,19H,3-4,10,12H2,(H2,31,32,35,36)/t16-,17+,19?/m1/s1.
What are the key properties of 5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 494.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1S,2S)-2-[5-(3,3,3-trifluoropropyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).