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

C22H16ClF4N7O2 — CID 171368459

IUPAC5-[3-chloro-8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-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(F)nn(CC(F)(F)F)c4c3)c3ncc(Cl)n3n2)C(=O)N1
InChIInChI=1S/C22H16ClF4N7O2/c23-17-7-28-19-13(5-15(31-34(17)19)14-6-29-21(36)30-20(14)35)12-4-11(12)9-1-2-10-16(3-9)33(32-18(10)24)8-22(25,26)27/h1-3,5,7,11-12,14H,4,6,8H2,(H2,29,30,35,36)/t11-,12+,14?/m1/s1
InChIKeyIYTKHBAQTGLBHV-RJTITELWSA-N
MW521.86 g/mol
LogP3.63
Rot. Bonds4

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

5-[3-chloro-8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368459) has the molecular formula C22H16ClF4N7O2 and a molecular weight of 521.86 g/mol. Its IUPAC name is 5-[3-chloro-8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-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-fluoro-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368459
Molecular FormulaC22H16ClF4N7O2
Molecular Weight521.86 g/mol
Exact Mass521.10
IUPAC Name5-[3-chloro-8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-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(F)nn(CC(F)(F)F)c4c3)c3ncc(Cl)n3n2)C(=O)N1
InChIInChI=1S/C22H16ClF4N7O2/c23-17-7-28-19-13(5-15(31-34(17)19)14-6-29-21(36)30-20(14)35)12-4-11(12)9-1-2-10-16(3-9)33(32-18(10)24)8-22(25,26)27/h1-3,5,7,11-12,14H,4,6,8H2,(H2,29,30,35,36)/t11-,12+,14?/m1/s1
InChIKeyIYTKHBAQTGLBHV-RJTITELWSA-N
XLogP3.63
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.86
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-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-fluoro-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368459) is 5-[3-chloro-8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-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-fluoro-1-(2,2,2-trifluoroethyl)indazol-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-fluoro-1-(2,2,2-trifluoroethyl)indazol-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(F)nn(CC(F)(F)F)c4c3)c3ncc(Cl)n3n2)C(=O)N1.
What is the InChIKey of 5-[3-chloro-8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is IYTKHBAQTGLBHV-RJTITELWSA-N. The full InChI is InChI=1S/C22H16ClF4N7O2/c23-17-7-28-19-13(5-15(31-34(17)19)14-6-29-21(36)30-20(14)35)12-4-11(12)9-1-2-10-16(3-9)33(32-18(10)24)8-22(25,26)27/h1-3,5,7,11-12,14H,4,6,8H2,(H2,29,30,35,36)/t11-,12+,14?/m1/s1.
What are the key properties of 5-[3-chloro-8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[3-chloro-8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 521.86 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-8-[(1S,2S)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).