5-[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

C25H21F3N6O3 — CID 171368609

IUPAC5-[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)c3nccn3n2)C(=O)N1
InChIInChI=1S/C25H21F3N6O3/c26-25(27,28)11-33-19-7-12(1-2-17(19)24(3-4-24)22(33)36)13-8-14(13)15-9-18(32-34-6-5-29-20(15)34)16-10-30-23(37)31-21(16)35/h1-2,5-7,9,13-14,16H,3-4,8,10-11H2,(H2,30,31,35,37)/t13-,14+,16?/m1/s1
InChIKeyMBRDKIMPKHQYDO-CNYCQXTOSA-N
MW510.48 g/mol
LogP2.86
Rot. Bonds4

About 5-[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-[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 171368609) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is 5-[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-[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 CID171368609
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC Name5-[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)c3nccn3n2)C(=O)N1
InChIInChI=1S/C25H21F3N6O3/c26-25(27,28)11-33-19-7-12(1-2-17(19)24(3-4-24)22(33)36)13-8-14(13)15-9-18(32-34-6-5-29-20(15)34)16-10-30-23(37)31-21(16)35/h1-2,5-7,9,13-14,16H,3-4,8,10-11H2,(H2,30,31,35,37)/t13-,14+,16?/m1/s1
InChIKeyMBRDKIMPKHQYDO-CNYCQXTOSA-N
XLogP2.86
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[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-[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-[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 171368609) is 5-[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-[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-[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)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[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 MBRDKIMPKHQYDO-CNYCQXTOSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c26-25(27,28)11-33-19-7-12(1-2-17(19)24(3-4-24)22(33)36)13-8-14(13)15-9-18(32-34-6-5-29-20(15)34)16-10-30-23(37)31-21(16)35/h1-2,5-7,9,13-14,16H,3-4,8,10-11H2,(H2,30,31,35,37)/t13-,14+,16?/m1/s1.
What are the key properties of 5-[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-[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 510.48 g/mol, XLogP of 2.86, 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[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 171368609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).