2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide

C17H13ClF3N7O — CID 137253888

IUPAC2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide
SMILESCNC(=O)c1ccc2c(Cl)c(-c3nn(CC(F)(F)F)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C17H13ClF3N7O/c1-23-16(29)7-2-3-8-9(4-7)26-13(11(8)18)12-10-14(22)24-6-25-15(10)28(27-12)5-17(19,20)21/h2-4,6,26H,5H2,1H3,(H,23,29)(H2,22,24,25)
InChIKeyFFGFODUYKRWSDG-UHFFFAOYSA-N
MW423.79 g/mol
LogP3.13
Rot. Bonds3

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

2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide (PubChem CID 137253888) has the molecular formula C17H13ClF3N7O and a molecular weight of 423.79 g/mol. Its IUPAC name is 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide
PubChem CID137253888
Molecular FormulaC17H13ClF3N7O
Molecular Weight423.79 g/mol
Exact Mass423.08
IUPAC Name2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide
SMILESCNC(=O)c1ccc2c(Cl)c(-c3nn(CC(F)(F)F)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C17H13ClF3N7O/c1-23-16(29)7-2-3-8-9(4-7)26-13(11(8)18)12-10-14(22)24-6-25-15(10)28(27-12)5-17(19,20)21/h2-4,6,26H,5H2,1H3,(H,23,29)(H2,22,24,25)
InChIKeyFFGFODUYKRWSDG-UHFFFAOYSA-N
XLogP3.13
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.79
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide (CID 137253888) is 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide is CNC(=O)c1ccc2c(Cl)c(-c3nn(CC(F)(F)F)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide?
The InChIKey is FFGFODUYKRWSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N7O/c1-23-16(29)7-2-3-8-9(4-7)26-13(11(8)18)12-10-14(22)24-6-25-15(10)28(27-12)5-17(19,20)21/h2-4,6,26H,5H2,1H3,(H,23,29)(H2,22,24,25).
What are the key properties of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide?
2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide has a molecular weight of 423.79 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-methyl-1H-indole-6-carboxamide is sourced from PubChem (CID 137253888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).