6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile

C19H12ClF3N6 — CID 157033897

IUPAC6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile
SMILESN#Cc1nn(CC(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(Cl)nn4ccnc34)ccc12
InChIInChI=1S/C19H12ClF3N6/c20-17-7-14(18-25-3-4-28(18)27-17)13-6-12(13)10-1-2-11-15(8-24)26-29(16(11)5-10)9-19(21,22)23/h1-5,7,12-13H,6,9H2/t12-,13+/m1/s1
InChIKeyGGYISXYIPNHBSB-OLZOCXBDSA-N
MW416.79 g/mol
LogP4.44
Rot. Bonds3

About 6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile

6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile (PubChem CID 157033897) has the molecular formula C19H12ClF3N6 and a molecular weight of 416.79 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile
PubChem CID157033897
Molecular FormulaC19H12ClF3N6
Molecular Weight416.79 g/mol
Exact Mass416.08
IUPAC Name6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile
SMILESN#Cc1nn(CC(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(Cl)nn4ccnc34)ccc12
InChIInChI=1S/C19H12ClF3N6/c20-17-7-14(18-25-3-4-28(18)27-17)13-6-12(13)10-1-2-11-15(8-24)26-29(16(11)5-10)9-19(21,22)23/h1-5,7,12-13H,6,9H2/t12-,13+/m1/s1
InChIKeyGGYISXYIPNHBSB-OLZOCXBDSA-N
XLogP4.44
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile?
The IUPAC name of 6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile (CID 157033897) is 6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile.
What is the SMILES notation for 6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile?
The canonical SMILES for 6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile is N#Cc1nn(CC(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(Cl)nn4ccnc34)ccc12.
What is the InChIKey of 6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile?
The InChIKey is GGYISXYIPNHBSB-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H12ClF3N6/c20-17-7-14(18-25-3-4-28(18)27-17)13-6-12(13)10-1-2-11-15(8-24)26-29(16(11)5-10)9-19(21,22)23/h1-5,7,12-13H,6,9H2/t12-,13+/m1/s1.
What are the key properties of 6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile?
6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile has a molecular weight of 416.79 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile is sourced from PubChem (CID 157033897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).