5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C25H22ClF3N6O3 — CID 171368458

IUPAC5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)C(=O)N(CC(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(C4CNC(=O)NC4=O)nn4c(Cl)cnc34)ccc21
InChIInChI=1S/C25H22ClF3N6O3/c1-24(2)16-4-3-11(5-18(16)34(22(24)37)10-25(27,28)29)12-6-13(12)14-7-17(15-8-31-23(38)32-21(15)36)33-35-19(26)9-30-20(14)35/h3-5,7,9,12-13,15H,6,8,10H2,1-2H3,(H2,31,32,36,38)/t12-,13+,15?/m1/s1
InChIKeyTVUSHQUPOKXXAO-NEJHNUGDSA-N
MW546.94 g/mol
LogP3.76
Rot. Bonds4

About 5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368458) has the molecular formula C25H22ClF3N6O3 and a molecular weight of 546.94 g/mol. Its IUPAC name is 5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368458
Molecular FormulaC25H22ClF3N6O3
Molecular Weight546.94 g/mol
Exact Mass546.14
IUPAC Name5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)C(=O)N(CC(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(C4CNC(=O)NC4=O)nn4c(Cl)cnc34)ccc21
InChIInChI=1S/C25H22ClF3N6O3/c1-24(2)16-4-3-11(5-18(16)34(22(24)37)10-25(27,28)29)12-6-13(12)14-7-17(15-8-31-23(38)32-21(15)36)33-35-19(26)9-30-20(14)35/h3-5,7,9,12-13,15H,6,8,10H2,1-2H3,(H2,31,32,36,38)/t12-,13+,15?/m1/s1
InChIKeyTVUSHQUPOKXXAO-NEJHNUGDSA-N
XLogP3.76
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.94
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-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-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368458) is 5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is CC1(C)C(=O)N(CC(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(C4CNC(=O)NC4=O)nn4c(Cl)cnc34)ccc21.
What is the InChIKey of 5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is TVUSHQUPOKXXAO-NEJHNUGDSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3/c1-24(2)16-4-3-11(5-18(16)34(22(24)37)10-25(27,28)29)12-6-13(12)14-7-17(15-8-31-23(38)32-21(15)36)33-35-19(26)9-30-20(14)35/h3-5,7,9,12-13,15H,6,8,10H2,1-2H3,(H2,31,32,36,38)/t12-,13+,15?/m1/s1.
What are the key properties of 5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 546.94 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)indol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).