4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine

C22H22F3N7OS — CID 162647870

IUPAC4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1nc(-c2csc(Nc3c4c(nn3CC(F)(F)F)CCCC4)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H22F3N7OS/c1-13-9-31(12-26-13)18-8-7-16(27-20(18)33-2)17-10-34-21(28-17)29-19-14-5-3-4-6-15(14)30-32(19)11-22(23,24)25/h7-10,12H,3-6,11H2,1-2H3,(H,28,29)
InChIKeyLCWWSHWEQOZUDO-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.09
Rot. Bonds6

About 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine

4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 162647870) has the molecular formula C22H22F3N7OS and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
PubChem CID162647870
Molecular FormulaC22H22F3N7OS
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC Name4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1nc(-c2csc(Nc3c4c(nn3CC(F)(F)F)CCCC4)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H22F3N7OS/c1-13-9-31(12-26-13)18-8-7-16(27-20(18)33-2)17-10-34-21(28-17)29-19-14-5-3-4-6-15(14)30-32(19)11-22(23,24)25/h7-10,12H,3-6,11H2,1-2H3,(H,28,29)
InChIKeyLCWWSHWEQOZUDO-UHFFFAOYSA-N
XLogP5.09
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine (CID 162647870) is 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine is COc1nc(-c2csc(Nc3c4c(nn3CC(F)(F)F)CCCC4)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is LCWWSHWEQOZUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7OS/c1-13-9-31(12-26-13)18-8-7-16(27-20(18)33-2)17-10-34-21(28-17)29-19-14-5-3-4-6-15(14)30-32(19)11-22(23,24)25/h7-10,12H,3-6,11H2,1-2H3,(H,28,29).
What are the key properties of 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?
4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 489.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 162647870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).