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

C21H16F4N8O2 — CID 171368894

IUPAC5-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-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]3c3cnc4c(F)nn(CC(F)(F)F)c4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C21H16F4N8O2/c22-17-16-15(33(31-17)8-21(23,24)25)3-9(6-27-16)10-4-11(10)12-5-14(30-32-2-1-26-18(12)32)13-7-28-20(35)29-19(13)34/h1-3,5-6,10-11,13H,4,7-8H2,(H2,28,29,34,35)/t10-,11+,13?/m1/s1
InChIKeyRHBBOBBUALLVRN-ILWADHIDSA-N
MW488.41 g/mol
LogP2.37
Rot. Bonds4

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

5-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368894) has the molecular formula C21H16F4N8O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368894
Molecular FormulaC21H16F4N8O2
Molecular Weight488.41 g/mol
Exact Mass488.13
IUPAC Name5-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-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]3c3cnc4c(F)nn(CC(F)(F)F)c4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C21H16F4N8O2/c22-17-16-15(33(31-17)8-21(23,24)25)3-9(6-27-16)10-4-11(10)12-5-14(30-32-2-1-26-18(12)32)13-7-28-20(35)29-19(13)34/h1-3,5-6,10-11,13H,4,7-8H2,(H2,28,29,34,35)/t10-,11+,13?/m1/s1
InChIKeyRHBBOBBUALLVRN-ILWADHIDSA-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-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-b]pyridin-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-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-b]pyridin-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-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368894) is 5-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-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-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-b]pyridin-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-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-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]3c3cnc4c(F)nn(CC(F)(F)F)c4c3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is RHBBOBBUALLVRN-ILWADHIDSA-N. The full InChI is InChI=1S/C21H16F4N8O2/c22-17-16-15(33(31-17)8-21(23,24)25)3-9(6-27-16)10-4-11(10)12-5-14(30-32-2-1-26-18(12)32)13-7-28-20(35)29-19(13)34/h1-3,5-6,10-11,13H,4,7-8H2,(H2,28,29,34,35)/t10-,11+,13?/m1/s1.
What are the key properties of 5-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-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-[8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).