5-[3-fluoro-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

C26H22F4N6O3 — CID 171368613

IUPAC5-[3-fluoro-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)c3ncc(F)n3n2)C(=O)N1
InChIInChI=1S/C26H22F4N6O3/c27-20-10-31-21-15(8-18(34-36(20)21)16-9-32-24(39)33-22(16)37)14-7-13(14)12-2-3-17-19(6-12)35(11-26(28,29)30)23(38)25(17)4-1-5-25/h2-3,6,8,10,13-14,16H,1,4-5,7,9,11H2,(H2,32,33,37,39)/t13-,14+,16?/m1/s1
InChIKeyDKSNBPOTTXCBJW-CNYCQXTOSA-N
MW542.49 g/mol
LogP3.39
Rot. Bonds4

About 5-[3-fluoro-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-[3-fluoro-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 171368613) has the molecular formula C26H22F4N6O3 and a molecular weight of 542.49 g/mol. Its IUPAC name is 5-[3-fluoro-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-[3-fluoro-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 CID171368613
Molecular FormulaC26H22F4N6O3
Molecular Weight542.49 g/mol
Exact Mass542.17
IUPAC Name5-[3-fluoro-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)c3ncc(F)n3n2)C(=O)N1
InChIInChI=1S/C26H22F4N6O3/c27-20-10-31-21-15(8-18(34-36(20)21)16-9-32-24(39)33-22(16)37)14-7-13(14)12-2-3-17-19(6-12)35(11-26(28,29)30)23(38)25(17)4-1-5-25/h2-3,6,8,10,13-14,16H,1,4-5,7,9,11H2,(H2,32,33,37,39)/t13-,14+,16?/m1/s1
InChIKeyDKSNBPOTTXCBJW-CNYCQXTOSA-N
XLogP3.39
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-fluoro-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-[3-fluoro-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-[3-fluoro-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 171368613) is 5-[3-fluoro-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-[3-fluoro-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-[3-fluoro-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)c3ncc(F)n3n2)C(=O)N1.
What is the InChIKey of 5-[3-fluoro-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 DKSNBPOTTXCBJW-CNYCQXTOSA-N. The full InChI is InChI=1S/C26H22F4N6O3/c27-20-10-31-21-15(8-18(34-36(20)21)16-9-32-24(39)33-22(16)37)14-7-13(14)12-2-3-17-19(6-12)35(11-26(28,29)30)23(38)25(17)4-1-5-25/h2-3,6,8,10,13-14,16H,1,4-5,7,9,11H2,(H2,32,33,37,39)/t13-,14+,16?/m1/s1.
What are the key properties of 5-[3-fluoro-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-[3-fluoro-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 542.49 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-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 171368613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).