5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C21H16F4N8O2 — CID 171368814

IUPAC5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc4cnn(CC(F)(F)F)c4n3)c3ncc(F)n3n2)C(=O)N1
InChIInChI=1S/C21H16F4N8O2/c22-16-7-26-18-12(4-15(31-33(16)18)13-6-27-20(35)30-19(13)34)10-3-11(10)14-2-1-9-5-28-32(17(9)29-14)8-21(23,24)25/h1-2,4-5,7,10-11,13H,3,6,8H2,(H2,27,30,34,35)/t10-,11-,13?/m0/s1
InChIKeyCZOHJUKIUYZOGD-WAQLSPKVSA-N
MW488.41 g/mol
LogP2.37
Rot. Bonds4

About 5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368814) has the molecular formula C21H16F4N8O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-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-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368814
Molecular FormulaC21H16F4N8O2
Molecular Weight488.41 g/mol
Exact Mass488.13
IUPAC Name5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc4cnn(CC(F)(F)F)c4n3)c3ncc(F)n3n2)C(=O)N1
InChIInChI=1S/C21H16F4N8O2/c22-16-7-26-18-12(4-15(31-33(16)18)13-6-27-20(35)30-19(13)34)10-3-11(10)14-2-1-9-5-28-32(17(9)29-14)8-21(23,24)25/h1-2,4-5,7,10-11,13H,3,6,8H2,(H2,27,30,34,35)/t10-,11-,13?/m0/s1
InChIKeyCZOHJUKIUYZOGD-WAQLSPKVSA-N
XLogP2.37
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-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-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368814) is 5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-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-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-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-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-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]3c3ccc4cnn(CC(F)(F)F)c4n3)c3ncc(F)n3n2)C(=O)N1.
What is the InChIKey of 5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is CZOHJUKIUYZOGD-WAQLSPKVSA-N. The full InChI is InChI=1S/C21H16F4N8O2/c22-16-7-26-18-12(4-15(31-33(16)18)13-6-27-20(35)30-19(13)34)10-3-11(10)14-2-1-9-5-28-32(17(9)29-14)8-21(23,24)25/h1-2,4-5,7,10-11,13H,3,6,8H2,(H2,27,30,34,35)/t10-,11-,13?/m0/s1.
What are the key properties of 5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 488.41 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).