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

C19H19F3N6O2 — CID 66747988

IUPAC(2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCn1nc2ccccc2c1C(=O)N1CCN(c2cc(OCC(F)(F)F)ncn2)CC1
InChIInChI=1S/C19H19F3N6O2/c1-26-17(13-4-2-3-5-14(13)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
InChIKeyVJJCPMQVJPTCGZ-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.27
Rot. Bonds4

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

(2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 66747988) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is (2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID66747988
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name(2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCn1nc2ccccc2c1C(=O)N1CCN(c2cc(OCC(F)(F)F)ncn2)CC1
InChIInChI=1S/C19H19F3N6O2/c1-26-17(13-4-2-3-5-14(13)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
InChIKeyVJJCPMQVJPTCGZ-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 (2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 66747988) is (2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is Cn1nc2ccccc2c1C(=O)N1CCN(c2cc(OCC(F)(F)F)ncn2)CC1.
What is the InChIKey of (2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is VJJCPMQVJPTCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-26-17(13-4-2-3-5-14(13)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 (2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-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 (2-methylindazol-3-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66747988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).