5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C26H23F3N6O3 — CID 171368611

IUPAC5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc4c(c3)N(CC(F)(F)F)C(=O)C43CCC3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C26H23F3N6O3/c27-26(28,29)12-34-20-8-13(2-3-18(20)25(23(34)37)4-1-5-25)14-9-15(14)16-10-19(33-35-7-6-30-21(16)35)17-11-31-24(38)32-22(17)36/h2-3,6-8,10,14-15,17H,1,4-5,9,11-12H2,(H2,31,32,36,38)/t14-,15+,17?/m1/s1
InChIKeySXAMFMHQBKUUQJ-CKDQBVIESA-N
MW524.50 g/mol
LogP3.25
Rot. Bonds4

About 5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368611) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368611
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc4c(c3)N(CC(F)(F)F)C(=O)C43CCC3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C26H23F3N6O3/c27-26(28,29)12-34-20-8-13(2-3-18(20)25(23(34)37)4-1-5-25)14-9-15(14)16-10-19(33-35-7-6-30-21(16)35)17-11-31-24(38)32-22(17)36/h2-3,6-8,10,14-15,17H,1,4-5,9,11-12H2,(H2,31,32,36,38)/t14-,15+,17?/m1/s1
InChIKeySXAMFMHQBKUUQJ-CKDQBVIESA-N
XLogP3.25
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-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-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-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-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368611) is 5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-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-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-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-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-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]3c3ccc4c(c3)N(CC(F)(F)F)C(=O)C43CCC3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is SXAMFMHQBKUUQJ-CKDQBVIESA-N. The full InChI is InChI=1S/C26H23F3N6O3/c27-26(28,29)12-34-20-8-13(2-3-18(20)25(23(34)37)4-1-5-25)14-9-15(14)16-10-19(33-35-7-6-30-21(16)35)17-11-31-24(38)32-22(17)36/h2-3,6-8,10,14-15,17H,1,4-5,9,11-12H2,(H2,31,32,36,38)/t14-,15+,17?/m1/s1.
What are the key properties of 5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 524.50 g/mol, XLogP of 3.25, 4 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-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).