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

C27H24F4N6O3 — CID 171368612

IUPAC5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopentane-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)C43CCCC3)c3ncc(F)n3n2)C(=O)N1
InChIInChI=1S/C27H24F4N6O3/c28-21-11-32-22-16(9-19(35-37(21)22)17-10-33-25(40)34-23(17)38)15-8-14(15)13-3-4-18-20(7-13)36(12-27(29,30)31)24(39)26(18)5-1-2-6-26/h3-4,7,9,11,14-15,17H,1-2,5-6,8,10,12H2,(H2,33,34,38,40)/t14-,15+,17?/m1/s1
InChIKeyUNZWUEVLGHLDKP-CKDQBVIESA-N
MW556.52 g/mol
LogP3.78
Rot. Bonds4

About 5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopentane-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[cyclopentane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368612) has the molecular formula C27H24F4N6O3 and a molecular weight of 556.52 g/mol. Its IUPAC name is 5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopentane-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[cyclopentane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368612
Molecular FormulaC27H24F4N6O3
Molecular Weight556.52 g/mol
Exact Mass556.18
IUPAC Name5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopentane-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)C43CCCC3)c3ncc(F)n3n2)C(=O)N1
InChIInChI=1S/C27H24F4N6O3/c28-21-11-32-22-16(9-19(35-37(21)22)17-10-33-25(40)34-23(17)38)15-8-14(15)13-3-4-18-20(7-13)36(12-27(29,30)31)24(39)26(18)5-1-2-6-26/h3-4,7,9,11,14-15,17H,1-2,5-6,8,10,12H2,(H2,33,34,38,40)/t14-,15+,17?/m1/s1
InChIKeyUNZWUEVLGHLDKP-CKDQBVIESA-N
XLogP3.78
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopentane-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[cyclopentane-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[cyclopentane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368612) is 5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopentane-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[cyclopentane-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[cyclopentane-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)C43CCCC3)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[cyclopentane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is UNZWUEVLGHLDKP-CKDQBVIESA-N. The full InChI is InChI=1S/C27H24F4N6O3/c28-21-11-32-22-16(9-19(35-37(21)22)17-10-33-25(40)34-23(17)38)15-8-14(15)13-3-4-18-20(7-13)36(12-27(29,30)31)24(39)26(18)5-1-2-6-26/h3-4,7,9,11,14-15,17H,1-2,5-6,8,10,12H2,(H2,33,34,38,40)/t14-,15+,17?/m1/s1.
What are the key properties of 5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopentane-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[cyclopentane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 556.52 g/mol, XLogP of 3.78, 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[cyclopentane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).