[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate

C16H11F3N6O2 — CID 151813724

IUPAC[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate
SMILESNc1ncnc2c1c(OC(=O)c1ccc3cc[nH]c3c1)nn2CC(F)(F)F
InChIInChI=1S/C16H11F3N6O2/c17-16(18,19)6-25-13-11(12(20)22-7-23-13)14(24-25)27-15(26)9-2-1-8-3-4-21-10(8)5-9/h1-5,7,21H,6H2,(H2,20,22,23)
InChIKeySBDQJBWWNRGZNS-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.67
Rot. Bonds3

About [4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate

[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate (PubChem CID 151813724) has the molecular formula C16H11F3N6O2 and a molecular weight of 376.30 g/mol. Its IUPAC name is [4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate.

Molecular Properties

Compound Name[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate
PubChem CID151813724
Molecular FormulaC16H11F3N6O2
Molecular Weight376.30 g/mol
Exact Mass376.09
IUPAC Name[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate
SMILESNc1ncnc2c1c(OC(=O)c1ccc3cc[nH]c3c1)nn2CC(F)(F)F
InChIInChI=1S/C16H11F3N6O2/c17-16(18,19)6-25-13-11(12(20)22-7-23-13)14(24-25)27-15(26)9-2-1-8-3-4-21-10(8)5-9/h1-5,7,21H,6H2,(H2,20,22,23)
InChIKeySBDQJBWWNRGZNS-UHFFFAOYSA-N
XLogP2.67
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate?
The IUPAC name of [4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate (CID 151813724) is [4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate.
What is the SMILES notation for [4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate?
The canonical SMILES for [4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate is Nc1ncnc2c1c(OC(=O)c1ccc3cc[nH]c3c1)nn2CC(F)(F)F.
What is the InChIKey of [4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate?
The InChIKey is SBDQJBWWNRGZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6O2/c17-16(18,19)6-25-13-11(12(20)22-7-23-13)14(24-25)27-15(26)9-2-1-8-3-4-21-10(8)5-9/h1-5,7,21H,6H2,(H2,20,22,23).
What are the key properties of [4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate?
[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate has a molecular weight of 376.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate is sourced from PubChem (CID 151813724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).