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

C23H17F3N6O2 — CID 171368387

IUPAC5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc4cnc(C(F)(F)F)cc4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C23H17F3N6O2/c24-23(25,26)19-6-13-5-11(1-2-12(13)9-28-19)14-7-15(14)16-8-18(31-32-4-3-27-20(16)32)17-10-29-22(34)30-21(17)33/h1-6,8-9,14-15,17H,7,10H2,(H2,29,30,33,34)/t14-,15+,17?/m1/s1
InChIKeyVUDRZOPHRVSNSQ-CKDQBVIESA-N
MW466.42 g/mol
LogP3.49
Rot. Bonds3

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

5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368387) has the molecular formula C23H17F3N6O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368387
Molecular FormulaC23H17F3N6O2
Molecular Weight466.42 g/mol
Exact Mass466.14
IUPAC Name5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc4cnc(C(F)(F)F)cc4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C23H17F3N6O2/c24-23(25,26)19-6-13-5-11(1-2-12(13)9-28-19)14-7-15(14)16-8-18(31-32-4-3-27-20(16)32)17-10-29-22(34)30-21(17)33/h1-6,8-9,14-15,17H,7,10H2,(H2,29,30,33,34)/t14-,15+,17?/m1/s1
InChIKeyVUDRZOPHRVSNSQ-CKDQBVIESA-N
XLogP3.49
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-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-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368387) is 5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-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-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc4cnc(C(F)(F)F)cc4c3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is VUDRZOPHRVSNSQ-CKDQBVIESA-N. The full InChI is InChI=1S/C23H17F3N6O2/c24-23(25,26)19-6-13-5-11(1-2-12(13)9-28-19)14-7-15(14)16-8-18(31-32-4-3-27-20(16)32)17-10-29-22(34)30-21(17)33/h1-6,8-9,14-15,17H,7,10H2,(H2,29,30,33,34)/t14-,15+,17?/m1/s1.
What are the key properties of 5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1S,2S)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 466.42 g/mol, XLogP of 3.49, 3 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-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).