(1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C19H19F3N6O2 — CID 56652420

IUPAC(1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)c2ccccc21
InChIInChI=1S/C19H19F3N6O2/c1-26-14-5-3-2-4-13(14)17(25-26)18(29)28-8-6-27(7-9-28)15-10-16(24-12-23-15)30-11-19(20,21)22/h2-5,10,12H,6-9,11H2,1H3
InChIKeyJQHRZTZCJPSBNO-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.27
Rot. Bonds4

About (1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

(1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 56652420) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is (1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID56652420
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name(1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)c2ccccc21
InChIInChI=1S/C19H19F3N6O2/c1-26-14-5-3-2-4-13(14)17(25-26)18(29)28-8-6-27(7-9-28)15-10-16(24-12-23-15)30-11-19(20,21)22/h2-5,10,12H,6-9,11H2,1H3
InChIKeyJQHRZTZCJPSBNO-UHFFFAOYSA-N
XLogP2.27
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 56652420) is (1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is Cn1nc(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)c2ccccc21.
What is the InChIKey of (1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is JQHRZTZCJPSBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-26-14-5-3-2-4-13(14)17(25-26)18(29)28-8-6-27(7-9-28)15-10-16(24-12-23-15)30-11-19(20,21)22/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of (1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
(1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 420.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 56652420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).