(4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone

C20H20F3N5O — CID 134796943

IUPAC(4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone
SMILESCN1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3c2cnn3C)CC1
InChIInChI=1S/C20H20F3N5O/c1-26-6-8-28(9-7-26)19(29)15-11-17(25-18-16(15)12-24-27(18)2)13-4-3-5-14(10-13)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3
InChIKeySJLANKSLFYPKAS-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.04
Rot. Bonds2

About (4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone

(4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone (PubChem CID 134796943) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone
PubChem CID134796943
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name(4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone
SMILESCN1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3c2cnn3C)CC1
InChIInChI=1S/C20H20F3N5O/c1-26-6-8-28(9-7-26)19(29)15-11-17(25-18-16(15)12-24-27(18)2)13-4-3-5-14(10-13)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3
InChIKeySJLANKSLFYPKAS-UHFFFAOYSA-N
XLogP3.04
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone (CID 134796943) is (4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone is CN1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3c2cnn3C)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone?
The InChIKey is SJLANKSLFYPKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-26-6-8-28(9-7-26)19(29)15-11-17(25-18-16(15)12-24-27(18)2)13-4-3-5-14(10-13)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone?
(4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone has a molecular weight of 403.41 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 134796943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).