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

C25H20F4N6O3 — CID 171368608

IUPAC5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-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)C43CC3)c3ncc(F)n3n2)C(=O)N1
InChIInChI=1S/C25H20F4N6O3/c26-19-9-30-20-14(7-17(33-35(19)20)15-8-31-23(38)32-21(15)36)13-6-12(13)11-1-2-16-18(5-11)34(10-25(27,28)29)22(37)24(16)3-4-24/h1-2,5,7,9,12-13,15H,3-4,6,8,10H2,(H2,31,32,36,38)/t12-,13+,15?/m1/s1
InChIKeyAFUJXQCRSQDTFZ-NEJHNUGDSA-N
MW528.47 g/mol
LogP3.00
Rot. Bonds4

About 5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-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[cyclopropane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368608) has the molecular formula C25H20F4N6O3 and a molecular weight of 528.47 g/mol. Its IUPAC name is 5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-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[cyclopropane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368608
Molecular FormulaC25H20F4N6O3
Molecular Weight528.47 g/mol
Exact Mass528.15
IUPAC Name5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-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)C43CC3)c3ncc(F)n3n2)C(=O)N1
InChIInChI=1S/C25H20F4N6O3/c26-19-9-30-20-14(7-17(33-35(19)20)15-8-31-23(38)32-21(15)36)13-6-12(13)11-1-2-16-18(5-11)34(10-25(27,28)29)22(37)24(16)3-4-24/h1-2,5,7,9,12-13,15H,3-4,6,8,10H2,(H2,31,32,36,38)/t12-,13+,15?/m1/s1
InChIKeyAFUJXQCRSQDTFZ-NEJHNUGDSA-N
XLogP3.00
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-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[cyclopropane-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[cyclopropane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368608) is 5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-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[cyclopropane-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[cyclopropane-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)C43CC3)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[cyclopropane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is AFUJXQCRSQDTFZ-NEJHNUGDSA-N. The full InChI is InChI=1S/C25H20F4N6O3/c26-19-9-30-20-14(7-17(33-35(19)20)15-8-31-23(38)32-21(15)36)13-6-12(13)11-1-2-16-18(5-11)34(10-25(27,28)29)22(37)24(16)3-4-24/h1-2,5,7,9,12-13,15H,3-4,6,8,10H2,(H2,31,32,36,38)/t12-,13+,15?/m1/s1.
What are the key properties of 5-[3-fluoro-8-[(1S,2S)-2-[2'-oxo-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-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[cyclopropane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 528.47 g/mol, XLogP of 3.00, 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[cyclopropane-1,3'-indole]-6'-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).