6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile

C20H12ClF3N6 — CID 137431149

IUPAC6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile
SMILESN#Cc1nc(-c2cc(Cl)c3[nH]ncc3c2)c(-c2ccccc2)nc1NCC(F)(F)F
InChIInChI=1S/C20H12ClF3N6/c21-14-7-12(6-13-9-27-30-16(13)14)18-17(11-4-2-1-3-5-11)29-19(15(8-25)28-18)26-10-20(22,23)24/h1-7,9H,10H2,(H,26,29)(H,27,30)
InChIKeyXKWKTYWJIMBMFJ-UHFFFAOYSA-N
MW428.81 g/mol
LogP5.19
Rot. Bonds4

About 6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile

6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile (PubChem CID 137431149) has the molecular formula C20H12ClF3N6 and a molecular weight of 428.81 g/mol. Its IUPAC name is 6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile
PubChem CID137431149
Molecular FormulaC20H12ClF3N6
Molecular Weight428.81 g/mol
Exact Mass428.08
IUPAC Name6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile
SMILESN#Cc1nc(-c2cc(Cl)c3[nH]ncc3c2)c(-c2ccccc2)nc1NCC(F)(F)F
InChIInChI=1S/C20H12ClF3N6/c21-14-7-12(6-13-9-27-30-16(13)14)18-17(11-4-2-1-3-5-11)29-19(15(8-25)28-18)26-10-20(22,23)24/h1-7,9H,10H2,(H,26,29)(H,27,30)
InChIKeyXKWKTYWJIMBMFJ-UHFFFAOYSA-N
XLogP5.19
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.81
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile?
The IUPAC name of 6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile (CID 137431149) is 6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile.
What is the SMILES notation for 6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile?
The canonical SMILES for 6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile is N#Cc1nc(-c2cc(Cl)c3[nH]ncc3c2)c(-c2ccccc2)nc1NCC(F)(F)F.
What is the InChIKey of 6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile?
The InChIKey is XKWKTYWJIMBMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N6/c21-14-7-12(6-13-9-27-30-16(13)14)18-17(11-4-2-1-3-5-11)29-19(15(8-25)28-18)26-10-20(22,23)24/h1-7,9H,10H2,(H,26,29)(H,27,30).
What are the key properties of 6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile?
6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile has a molecular weight of 428.81 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(2,2,2-trifluoroethylamino)pyrazine-2-carbonitrile is sourced from PubChem (CID 137431149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).